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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:35:08 UTC

Update Date

2021-09-26 23:07:09 UTC

HMDB ID

HMDB0253736

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea

Description

(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on a literature review very few articles have been published on (E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea. This compound has been identified in human blood as reported by (PMID: 31557052 ). (e)-1-(4-((6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112114352D          

 25 26  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
  8 25  1  0  0  0  0
M  END

HMDB0253736
     RDKit          3D
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl...
 42 43  0  0  0  0  0  0  0  0999 V2000
    7.6761   -1.3762    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4817   -1.1393   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   -1.0393    0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876   -0.8104   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211   -0.6971   -1.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -0.7283    0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417   -0.5038   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -0.3085   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -0.0897   -1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -0.0573   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    0.1752   -1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    1.4051   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612    2.3936   -1.7653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    3.6331   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664    3.8425   -0.4760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3245    2.9175    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778    3.1631    1.6056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091    1.6138    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749    0.5868    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -0.6207    1.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533   -1.6091    0.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708   -2.8468    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -0.2489    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423   -0.4696    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184   -0.7104    2.5676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3526   -2.0248    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676   -1.9089   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0910   -0.3906    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479   -0.1671   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746   -1.9297   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726   -1.1344    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015   -0.8499    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -0.3186   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.0619   -2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092    4.4621   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799    3.0552    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0704    3.4636    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8279    0.9390    2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123   -2.9720   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -3.6931    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984   -2.8410    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -0.2269    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 24  7  1  0
 18 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
M  END

  Mrv1652309112114352D          

 25 26  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
  8 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253736

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC(=O)NC1=C(Cl)C=C(OC2=NC=NC(N)=C2C=NOC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17ClN6O3/c1-3-18-15(23)22-12-5-4-9(6-11(12)16)25-14-10(7-21-24-2)13(17)19-8-20-14/h4-8H,3H2,1-2H3,(H2,17,19,20)(H2,18,22,23)

> <INCHI_KEY>
BJHCYTJNPVGSBZ-UHFFFAOYSA-N

> <FORMULA>
C15H17ClN6O3

> <MOLECULAR_WEIGHT>
364.79

> <EXACT_MASS>
364.1050661

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.00551335722827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-({6-amino-5-[(methoxyimino)methyl]pyrimidin-4-yl}oxy)-2-chlorophenyl]-3-ethylurea

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.0986481286666665

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.09458270543415

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.39079382931715

> <JCHEM_PKA_STRONGEST_BASIC>
4.982922432621475

> <JCHEM_POLAR_SURFACE_AREA>
123.75

> <JCHEM_REFRACTIVITY>
97.16830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-({6-amino-5-[(methoxyimino)methyl]pyrimidin-4-yl}oxy)-2-chlorophenyl]-3-ethylurea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253736
     RDKit          3D
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl...
 42 43  0  0  0  0  0  0  0  0999 V2000
    7.6761   -1.3762    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4817   -1.1393   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   -1.0393    0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876   -0.8104   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211   -0.6971   -1.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -0.7283    0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417   -0.5038   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -0.3085   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -0.0897   -1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -0.0573   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    0.1752   -1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    1.4051   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612    2.3936   -1.7653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    3.6331   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664    3.8425   -0.4760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3245    2.9175    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778    3.1631    1.6056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091    1.6138    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749    0.5868    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -0.6207    1.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533   -1.6091    0.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708   -2.8468    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -0.2489    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423   -0.4696    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184   -0.7104    2.5676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3526   -2.0248    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676   -1.9089   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0910   -0.3906    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479   -0.1671   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746   -1.9297   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726   -1.1344    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015   -0.8499    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -0.3186   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.0619   -2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092    4.4621   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799    3.0552    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0704    3.4636    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8279    0.9390    2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123   -2.9720   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -3.6931    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984   -2.8410    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -0.2269    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 24  7  1  0
 18 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.335  -7.700   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -2.667  -7.700   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.001  -8.470   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.668  -8.470   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.001 -13.090   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.002 -10.780   0.000  0.00  0.00           N+0
HETATM   25 Cl   UNK     0       0.000  -6.160   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   18                                                            
CONECT   25    8                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0253736
HETATM    1  C1  UNL     1       7.676  -1.376   0.100  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.482  -1.139  -0.776  1.00  0.00           C  
HETATM    3  N1  UNL     1       5.293  -1.039   0.031  1.00  0.00           N  
HETATM    4  C3  UNL     1       3.988  -0.810  -0.527  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.921  -0.697  -1.753  1.00  0.00           O  
HETATM    6  N2  UNL     1       2.885  -0.728   0.319  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.542  -0.504  -0.077  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.125  -0.309  -1.371  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.204  -0.090  -1.702  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.193  -0.057  -0.725  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.518   0.175  -1.154  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.073   1.405  -0.882  1.00  0.00           C  
HETATM   13  N3  UNL     1      -2.861   2.394  -1.765  1.00  0.00           N  
HETATM   14  C9  UNL     1      -3.347   3.633  -1.592  1.00  0.00           C  
HETATM   15  N4  UNL     1      -4.066   3.842  -0.476  1.00  0.00           N  
HETATM   16  C10 UNL     1      -4.324   2.918   0.445  1.00  0.00           C  
HETATM   17  N5  UNL     1      -5.078   3.163   1.606  1.00  0.00           N  
HETATM   18  C11 UNL     1      -3.809   1.614   0.247  1.00  0.00           C  
HETATM   19  C12 UNL     1      -4.275   0.587   1.155  1.00  0.00           C  
HETATM   20  N6  UNL     1      -4.133  -0.621   1.061  1.00  0.00           N  
HETATM   21  O3  UNL     1      -3.653  -1.609   0.369  1.00  0.00           O  
HETATM   22  C13 UNL     1      -4.271  -2.847   0.071  1.00  0.00           C  
HETATM   23  C14 UNL     1      -0.788  -0.249   0.553  1.00  0.00           C  
HETATM   24  C15 UNL     1       0.542  -0.470   0.901  1.00  0.00           C  
HETATM   25 CL1  UNL     1       1.018  -0.710   2.568  1.00  0.00          CL  
HETATM   26  H1  UNL     1       7.353  -2.025   0.938  1.00  0.00           H  
HETATM   27  H2  UNL     1       8.468  -1.909  -0.459  1.00  0.00           H  
HETATM   28  H3  UNL     1       8.091  -0.391   0.466  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.648  -0.167  -1.306  1.00  0.00           H  
HETATM   30  H5  UNL     1       6.375  -1.930  -1.553  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.373  -1.134   1.057  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.101  -0.850   1.360  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.818  -0.319  -2.182  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.492   0.062  -2.752  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.209   4.462  -2.265  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.680   3.055   2.547  1.00  0.00           H  
HETATM   37  H12 UNL     1      -6.070   3.464   1.509  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.828   0.939   2.060  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.312  -2.972  -1.043  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.708  -3.693   0.518  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.298  -2.841   0.491  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.505  -0.227   1.356  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31
CONECT    4    5    5    6
CONECT    6    7   32
CONECT    7    8    8   24
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11   23
CONECT   11   12
CONECT   12   13   13   18
CONECT   13   14
CONECT   14   15   15   35
CONECT   15   16
CONECT   16   17   18   18
CONECT   17   36   37
CONECT   18   19
CONECT   19   20   20   38
CONECT   20   21
CONECT   21   22
CONECT   22   39   40   41
CONECT   23   24   24   42
CONECT   24   25
END

HMDB0253736
     RDKit          3D
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl...
 42 43  0  0  0  0  0  0  0  0999 V2000
    7.6761   -1.3762    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4817   -1.1393   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   -1.0393    0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876   -0.8104   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211   -0.6971   -1.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -0.7283    0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417   -0.5038   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -0.3085   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -0.0897   -1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -0.0573   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    0.1752   -1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    1.4051   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612    2.3936   -1.7653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    3.6331   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664    3.8425   -0.4760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3245    2.9175    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778    3.1631    1.6056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091    1.6138    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749    0.5868    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -0.6207    1.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533   -1.6091    0.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708   -2.8468    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -0.2489    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423   -0.4696    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184   -0.7104    2.5676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3526   -2.0248    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676   -1.9089   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0910   -0.3906    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479   -0.1671   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746   -1.9297   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726   -1.1344    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015   -0.8499    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -0.3186   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.0619   -2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092    4.4621   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799    3.0552    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0704    3.4636    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8279    0.9390    2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123   -2.9720   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -3.6931    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984   -2.8410    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -0.2269    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 24  7  1  0
 18 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(4-(6-Amino-5-(methoxyiminomethyl)pyrimidin-4-yloxy)-2-chlorophenyl)-3-ethylurea	HMDB

Chemical Formula

C₁₅H₁₇ClN₆O₃

Average Molecular Weight

364.79

Monoisotopic Molecular Weight

364.1050661

IUPAC Name

1-[4-({6-amino-5-[(methoxyimino)methyl]pyrimidin-4-yl}oxy)-2-chlorophenyl]-3-ethylurea

Traditional Name

1-[4-({6-amino-5-[(methoxyimino)methyl]pyrimidin-4-yl}oxy)-2-chlorophenyl]-3-ethylurea

CAS Registry Number

Not Available

SMILES

CCNC(=O)NC1=C(Cl)C=C(OC2=NC=NC(N)=C2C=NOC)C=C1

InChI Identifier

InChI=1S/C15H17ClN6O3/c1-3-18-15(23)22-12-5-4-9(6-11(12)16)25-14-10(7-21-24-2)13(17)19-8-20-14/h4-8H,3H2,1-2H3,(H2,17,19,20)(H2,18,22,23)

InChI Key

BJHCYTJNPVGSBZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
N-phenylurea
Phenoxy compound
Phenol ether
Aminopyrimidine
Halobenzene
Chlorobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyrimidine
Imidolactam
Benzenoid
Heteroaromatic compound
Urea
Azacycle
Organoheterocyclic compound
Amine
Organohalogen compound
Organochloride
Organonitrogen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.91	ALOGPS
logP	2.1	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.39	ChemAxon
pKa (Strongest Basic)	4.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	123.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.17 m³·mol⁻¹	ChemAxon
Polarizability	36.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	181.389	30932474
DeepCCS	[M-H]-	179.031	30932474
DeepCCS	[M-2H]-	212.908	30932474
DeepCCS	[M+Na]+	188.136	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea	CCNC(=O)NC1=C(Cl)C=C(OC2=NC=NC(N)=C2C=NOC)C=C1	4554.1	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea	CCNC(=O)NC1=C(Cl)C=C(OC2=NC=NC(N)=C2C=NOC)C=C1	3211.8	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea	CCNC(=O)NC1=C(Cl)C=C(OC2=NC=NC(N)=C2C=NOC)C=C1	3274.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,1TMS,isomer #1	CCNC(=O)NC1=CC=C(OC2=NC=NC(N[Si](C)(C)C)=C2C=NOC)C=C1Cl	3321.0	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,1TMS,isomer #1	CCNC(=O)NC1=CC=C(OC2=NC=NC(N[Si](C)(C)C)=C2C=NOC)C=C1Cl	2819.3	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,1TMS,isomer #1	CCNC(=O)NC1=CC=C(OC2=NC=NC(N[Si](C)(C)C)=C2C=NOC)C=C1Cl	5413.1	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,1TMS,isomer #2	CCN(C(=O)NC1=CC=C(OC2=NC=NC(N)=C2C=NOC)C=C1Cl)[Si](C)(C)C	3168.3	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,1TMS,isomer #2	CCN(C(=O)NC1=CC=C(OC2=NC=NC(N)=C2C=NOC)C=C1Cl)[Si](C)(C)C	2826.0	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,1TMS,isomer #2	CCN(C(=O)NC1=CC=C(OC2=NC=NC(N)=C2C=NOC)C=C1Cl)[Si](C)(C)C	5530.6	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,1TMS,isomer #3	CCNC(=O)N(C1=CC=C(OC2=NC=NC(N)=C2C=NOC)C=C1Cl)[Si](C)(C)C	3035.4	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,1TMS,isomer #3	CCNC(=O)N(C1=CC=C(OC2=NC=NC(N)=C2C=NOC)C=C1Cl)[Si](C)(C)C	2776.7	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,1TMS,isomer #3	CCNC(=O)N(C1=CC=C(OC2=NC=NC(N)=C2C=NOC)C=C1Cl)[Si](C)(C)C	5277.8	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TMS,isomer #1	CCN(C(=O)NC1=CC=C(OC2=NC=NC(N[Si](C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C	3203.5	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TMS,isomer #1	CCN(C(=O)NC1=CC=C(OC2=NC=NC(N[Si](C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C	2843.5	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TMS,isomer #1	CCN(C(=O)NC1=CC=C(OC2=NC=NC(N[Si](C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C	5113.5	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TMS,isomer #2	CCNC(=O)N(C1=CC=C(OC2=NC=NC(N[Si](C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C	3055.1	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TMS,isomer #2	CCNC(=O)N(C1=CC=C(OC2=NC=NC(N[Si](C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C	2750.3	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TMS,isomer #2	CCNC(=O)N(C1=CC=C(OC2=NC=NC(N[Si](C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C	4831.2	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TMS,isomer #3	CCNC(=O)NC1=CC=C(OC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=NOC)C=C1Cl	3164.1	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TMS,isomer #3	CCNC(=O)NC1=CC=C(OC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=NOC)C=C1Cl	2862.8	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TMS,isomer #3	CCNC(=O)NC1=CC=C(OC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=NOC)C=C1Cl	4913.1	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TMS,isomer #4	CCN(C(=O)N(C1=CC=C(OC2=NC=NC(N)=C2C=NOC)C=C1Cl)[Si](C)(C)C)[Si](C)(C)C	2956.5	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TMS,isomer #4	CCN(C(=O)N(C1=CC=C(OC2=NC=NC(N)=C2C=NOC)C=C1Cl)[Si](C)(C)C)[Si](C)(C)C	2777.0	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TMS,isomer #4	CCN(C(=O)N(C1=CC=C(OC2=NC=NC(N)=C2C=NOC)C=C1Cl)[Si](C)(C)C)[Si](C)(C)C	4976.9	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,3TMS,isomer #1	CCN(C(=O)N(C1=CC=C(OC2=NC=NC(N[Si](C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C)[Si](C)(C)C	3048.6	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,3TMS,isomer #1	CCN(C(=O)N(C1=CC=C(OC2=NC=NC(N[Si](C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C)[Si](C)(C)C	2778.7	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,3TMS,isomer #1	CCN(C(=O)N(C1=CC=C(OC2=NC=NC(N[Si](C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C)[Si](C)(C)C	4535.5	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,3TMS,isomer #2	CCN(C(=O)NC1=CC=C(OC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C	3116.7	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,3TMS,isomer #2	CCN(C(=O)NC1=CC=C(OC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C	2818.6	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,3TMS,isomer #2	CCN(C(=O)NC1=CC=C(OC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C	4611.5	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,3TMS,isomer #3	CCNC(=O)N(C1=CC=C(OC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C	2994.2	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,3TMS,isomer #3	CCNC(=O)N(C1=CC=C(OC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C	2775.6	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,3TMS,isomer #3	CCNC(=O)N(C1=CC=C(OC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C	4344.7	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,4TMS,isomer #1	CCN(C(=O)N(C1=CC=C(OC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C)[Si](C)(C)C	3020.6	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,4TMS,isomer #1	CCN(C(=O)N(C1=CC=C(OC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C)[Si](C)(C)C	2804.3	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,4TMS,isomer #1	CCN(C(=O)N(C1=CC=C(OC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C)[Si](C)(C)C	4073.7	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,1TBDMS,isomer #1	CCNC(=O)NC1=CC=C(OC2=NC=NC(N[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl	3456.3	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,1TBDMS,isomer #1	CCNC(=O)NC1=CC=C(OC2=NC=NC(N[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl	3021.0	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,1TBDMS,isomer #1	CCNC(=O)NC1=CC=C(OC2=NC=NC(N[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl	5326.1	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,1TBDMS,isomer #2	CCN(C(=O)NC1=CC=C(OC2=NC=NC(N)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C	3368.5	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,1TBDMS,isomer #2	CCN(C(=O)NC1=CC=C(OC2=NC=NC(N)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C	3034.2	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,1TBDMS,isomer #2	CCN(C(=O)NC1=CC=C(OC2=NC=NC(N)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C	5427.6	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,1TBDMS,isomer #3	CCNC(=O)N(C1=CC=C(OC2=NC=NC(N)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C	3236.6	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,1TBDMS,isomer #3	CCNC(=O)N(C1=CC=C(OC2=NC=NC(N)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C	2961.0	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,1TBDMS,isomer #3	CCNC(=O)N(C1=CC=C(OC2=NC=NC(N)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C	5210.0	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TBDMS,isomer #1	CCN(C(=O)NC1=CC=C(OC2=NC=NC(N[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C	3519.8	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TBDMS,isomer #1	CCN(C(=O)NC1=CC=C(OC2=NC=NC(N[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C	3237.1	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TBDMS,isomer #1	CCN(C(=O)NC1=CC=C(OC2=NC=NC(N[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C	4989.2	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TBDMS,isomer #2	CCNC(=O)N(C1=CC=C(OC2=NC=NC(N[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C	3390.9	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TBDMS,isomer #2	CCNC(=O)N(C1=CC=C(OC2=NC=NC(N[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C	3141.7	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TBDMS,isomer #2	CCNC(=O)N(C1=CC=C(OC2=NC=NC(N[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C	4760.8	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TBDMS,isomer #3	CCNC(=O)NC1=CC=C(OC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl	3526.5	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TBDMS,isomer #3	CCNC(=O)NC1=CC=C(OC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl	3255.0	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TBDMS,isomer #3	CCNC(=O)NC1=CC=C(OC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl	4803.0	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TBDMS,isomer #4	CCN(C(=O)N(C1=CC=C(OC2=NC=NC(N)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3333.9	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TBDMS,isomer #4	CCN(C(=O)N(C1=CC=C(OC2=NC=NC(N)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3184.5	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,2TBDMS,isomer #4	CCN(C(=O)N(C1=CC=C(OC2=NC=NC(N)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4907.6	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,3TBDMS,isomer #1	CCN(C(=O)N(C1=CC=C(OC2=NC=NC(N[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3557.0	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,3TBDMS,isomer #1	CCN(C(=O)N(C1=CC=C(OC2=NC=NC(N[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3347.3	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,3TBDMS,isomer #1	CCN(C(=O)N(C1=CC=C(OC2=NC=NC(N[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4535.6	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,3TBDMS,isomer #2	CCN(C(=O)NC1=CC=C(OC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C	3600.3	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,3TBDMS,isomer #2	CCN(C(=O)NC1=CC=C(OC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C	3393.4	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,3TBDMS,isomer #2	CCN(C(=O)NC1=CC=C(OC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C	4545.8	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,3TBDMS,isomer #3	CCNC(=O)N(C1=CC=C(OC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C	3507.7	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,3TBDMS,isomer #3	CCNC(=O)N(C1=CC=C(OC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C	3300.4	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,3TBDMS,isomer #3	CCNC(=O)N(C1=CC=C(OC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C	4340.9	Standard polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,4TBDMS,isomer #1	CCN(C(=O)N(C1=CC=C(OC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3703.7	Semi standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,4TBDMS,isomer #1	CCN(C(=O)N(C1=CC=C(OC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3497.9	Standard non polar	33892256
(E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea,4TBDMS,isomer #1	CCN(C(=O)N(C1=CC=C(OC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=NOC)C=C1Cl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4185.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7296000000-db847f583b289c6f03be	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea 10V, Positive-QTOF	splash10-014i-0039000000-3e0d3c301481b845a0fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea 20V, Positive-QTOF	splash10-0006-8096000000-2198f94c106f15a8eee8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea 40V, Positive-QTOF	splash10-0002-2290000000-fc2b9ff769bf6192eb5c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea 10V, Negative-QTOF	splash10-03xr-0039000000-7689b11de9de09c3b1fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea 20V, Negative-QTOF	splash10-03di-0091000000-5ffb3961eb4966199a49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea 40V, Negative-QTOF	splash10-001i-8590000000-6a0e2cf954984c6376a0	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34234875

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73265238

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea (HMDB0253736)

MOL for HMDB0253736 ((E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea)

3D MOL for HMDB0253736 ((E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea)

3D SDF for HMDB0253736 ((E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea)

3D-SDF for HMDB0253736 ((E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea)

PDB for HMDB0253736 ((E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea)

3D PDB for HMDB0253736 ((E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea)

SMILES for HMDB0253736 ((E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea)

INCHI for HMDB0253736 ((E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea)

Structure for HMDB0253736 ((E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea)

3D Structure for HMDB0253736 ((E)-1-(4-((6-Amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra