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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:48:51 UTC

Update Date

2021-09-26 23:00:04 UTC

HMDB ID

HMDB0249307

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine

Description

1-(2H-1,3-benzodioxol-5-yl)-N-[2-imino-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-ylidene]methanamine belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on 1-(2H-1,3-benzodioxol-5-yl)-N-[2-imino-6-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-4-ylidene]methanamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine 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


  Mrv1652309112105492D          

 26 29  0  0  0  0            999 V2000
    6.3569   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -3.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
M  END

HMDB0249307
     RDKit          3D
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
 44 47  0  0  0  0  0  0  0  0999 V2000
    3.7985   -3.6105   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -2.8604   -0.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -1.4836   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267   -0.7486   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170    0.6351   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152    1.2929   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    0.5437   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    1.2620   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    0.6337   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    1.4013   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175    0.7463    0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332    1.5041    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    0.6125    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585    0.9554   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574    0.1417    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8628   -1.0541    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418   -1.4323    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5386   -0.5885    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286   -2.6617    1.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147   -3.2393    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7724   -2.0743    0.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    2.7358   -0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    3.3548   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    4.7696   -0.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752    2.6144   -0.3830 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655   -0.8224   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -3.2914   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -3.4309    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -4.6923   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933   -1.2400   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9272    1.2303   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    2.3747   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -0.4481   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -0.2837    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    2.0876    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    2.2079   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8947    1.9027   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8205   -3.8646    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5105   -3.7995    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    5.2382   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    5.2791    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -1.4316   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
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 13 14  2  0
 14 15  1  0
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 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 10 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  7 26  2  0
 26  3  1  0
 25  8  1  0
 18 13  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
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 14 37  1  0
 15 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 24 42  1  0
 24 43  1  0
 26 44  1  0
M  END


  Mrv1652309112105492D          

 26 29  0  0  0  0            999 V2000
    6.3569   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -3.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249307

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(=C1)C1=CC(NCC2=CC3=C(OCO3)C=C2)=NC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O3/c1-24-14-4-2-3-13(8-14)15-9-18(23-19(20)22-15)21-10-12-5-6-16-17(7-12)26-11-25-16/h2-9H,10-11H2,1H3,(H3,20,21,22,23)

> <INCHI_KEY>
FABQUVYDAXWUQP-UHFFFAOYSA-N

> <FORMULA>
C19H18N4O3

> <MOLECULAR_WEIGHT>
350.378

> <EXACT_MASS>
350.137890456

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.71615707963681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4-[(2H-1,3-benzodioxol-5-yl)methyl]-6-(3-methoxyphenyl)pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.189942188333333

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.749728746083232

> <JCHEM_PKA_STRONGEST_BASIC>
6.851755628270728

> <JCHEM_POLAR_SURFACE_AREA>
91.52000000000001

> <JCHEM_REFRACTIVITY>
99.4829

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N4-(2H-1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249307
     RDKit          3D
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
 44 47  0  0  0  0  0  0  0  0999 V2000
    3.7985   -3.6105   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -2.8604   -0.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -1.4836   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267   -0.7486   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170    0.6351   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152    1.2929   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    0.5437   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    1.2620   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    0.6337   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    1.4013   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175    0.7463    0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332    1.5041    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    0.6125    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585    0.9554   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574    0.1417    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8628   -1.0541    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418   -1.4323    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5386   -0.5885    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286   -2.6617    1.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147   -3.2393    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7724   -2.0743    0.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    2.7358   -0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    3.3548   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    4.7696   -0.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752    2.6144   -0.3830 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655   -0.8224   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -3.2914   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -3.4309    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -4.6923   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933   -1.2400   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9272    1.2303   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    2.3747   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -0.4481   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -0.2837    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    2.0876    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    2.2079   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8947    1.9027   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9054    0.4437   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886   -0.9098    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8205   -3.8646    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5105   -3.7995    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    5.2382   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    5.2791    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -1.4316   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 10 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  7 26  2  0
 26  3  1  0
 25  8  1  0
 18 13  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 24 42  1  0
 24 43  1  0
 26 44  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      11.866  -7.167   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.866  -5.627   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.533  -4.857   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.199  -5.627   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.865  -4.857   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.865  -3.317   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.199  -2.547   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.533  -3.317   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.199  -1.007   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.865  -0.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       9.199   2.073   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      10.533   1.303   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      10.533  -0.237   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      11.866   2.073   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       6.531   2.073   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0249307
HETATM    1  C1  UNL     1       3.799  -3.611  -0.415  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.982  -2.860  -0.566  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.970  -1.484  -0.593  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.127  -0.749  -0.741  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.017   0.635  -0.757  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.815   1.293  -0.634  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.664   0.544  -0.487  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.394   1.262  -0.357  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.184   0.634  -0.205  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.043   1.401  -0.091  1.00  0.00           C  
HETATM   11  N1  UNL     1      -1.217   0.746   0.067  1.00  0.00           N  
HETATM   12  C10 UNL     1      -2.433   1.504   0.190  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.608   0.613   0.362  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.858   0.955  -0.151  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.957   0.142   0.005  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.863  -1.054   0.680  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.642  -1.432   1.205  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.539  -0.588   1.034  1.00  0.00           C  
HETATM   19  O2  UNL     1      -4.829  -2.662   1.825  1.00  0.00           O  
HETATM   20  C17 UNL     1      -6.015  -3.239   1.307  1.00  0.00           C  
HETATM   21  O3  UNL     1      -6.772  -2.074   0.998  1.00  0.00           O  
HETATM   22  N2  UNL     1       0.096   2.736  -0.125  1.00  0.00           N  
HETATM   23  C18 UNL     1       1.279   3.355  -0.273  1.00  0.00           C  
HETATM   24  N3  UNL     1       1.302   4.770  -0.306  1.00  0.00           N  
HETATM   25  N4  UNL     1       2.375   2.614  -0.383  1.00  0.00           N  
HETATM   26  C19 UNL     1       3.766  -0.822  -0.470  1.00  0.00           C  
HETATM   27  H1  UNL     1       3.048  -3.291  -1.172  1.00  0.00           H  
HETATM   28  H2  UNL     1       3.367  -3.431   0.600  1.00  0.00           H  
HETATM   29  H3  UNL     1       3.989  -4.692  -0.559  1.00  0.00           H  
HETATM   30  H4  UNL     1       7.093  -1.240  -0.841  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.927   1.230  -0.874  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.809   2.375  -0.656  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.124  -0.448  -0.176  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.250  -0.284   0.089  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.355   2.088   1.152  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.598   2.208  -0.638  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.895   1.903  -0.676  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.905   0.444  -0.407  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.589  -0.910   1.461  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.820  -3.865   0.420  1.00  0.00           H  
HETATM   41  H15 UNL     1      -6.511  -3.800   2.138  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.643   5.238  -1.172  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.973   5.279   0.547  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.870  -1.432  -0.354  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   32
CONECT    7    8   26   26
CONECT    8    9    9   25
CONECT    9   10   33
CONECT   10   11   22   22
CONECT   11   12   34
CONECT   12   13   35   36
CONECT   13   14   14   18
CONECT   14   15   37
CONECT   15   16   16   38
CONECT   16   17   21
CONECT   17   18   18   19
CONECT   18   39
CONECT   19   20
CONECT   20   21   40   41
CONECT   22   23
CONECT   23   24   25   25
CONECT   24   42   43
CONECT   26   44
END

HMDB0249307
     RDKit          3D
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
 44 47  0  0  0  0  0  0  0  0999 V2000
    3.7985   -3.6105   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -2.8604   -0.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -1.4836   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267   -0.7486   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170    0.6351   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152    1.2929   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    0.5437   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    1.2620   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    0.6337   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    1.4013   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175    0.7463    0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332    1.5041    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    0.6125    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585    0.9554   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574    0.1417    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8628   -1.0541    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418   -1.4323    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5386   -0.5885    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286   -2.6617    1.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147   -3.2393    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7724   -2.0743    0.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    2.7358   -0.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    3.3548   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    4.7696   -0.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752    2.6144   -0.3830 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655   -0.8224   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -3.2914   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -3.4309    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -4.6923   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933   -1.2400   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9272    1.2303   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    2.3747   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -0.4481   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -0.2837    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    2.0876    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    2.2079   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8947    1.9027   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9054    0.4437   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886   -0.9098    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8205   -3.8646    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5105   -3.7995    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    5.2382   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    5.2791    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -1.4316   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 10 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  7 26  2  0
 26  3  1  0
 25  8  1  0
 18 13  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 24 42  1  0
 24 43  1  0
 26 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-4-(3,4-(methylenedioxy)benzylamino)-6-(3-methoxyphenyl)pyrimidine	MeSH

Chemical Formula

C₁₉H₁₈N₄O₃

Average Molecular Weight

350.378

Monoisotopic Molecular Weight

350.137890456

IUPAC Name

N4-[(2H-1,3-benzodioxol-5-yl)methyl]-6-(3-methoxyphenyl)pyrimidine-2,4-diamine

Traditional Name

N4-(2H-1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(=C1)C1=CC(NCC2=CC3=C(OCO3)C=C2)=NC(N)=N1

InChI Identifier

InChI=1S/C19H18N4O3/c1-24-14-4-2-3-13(8-14)15-9-18(23-19(20)22-15)21-10-12-5-6-16-17(7-12)26-11-25-16/h2-9H,10-11H2,1H3,(H3,20,21,22,23)

InChI Key

FABQUVYDAXWUQP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Phenylpyrimidines

Alternative Parents

Substituents

4-phenylpyrimidine
5-phenylpyrimidine
Benzodioxole
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Imidolactam
Benzenoid
Heteroaromatic compound
Acetal
Oxacycle
Ether
Azacycle
Secondary amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.18	ALOGPS
logP	3.19	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	16.75	ChemAxon
pKa (Strongest Basic)	6.85	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.48 m³·mol⁻¹	ChemAxon
Polarizability	37.72 Å³	ChemAxon
Number of Rings	4	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]+	179.931	30932474
DeepCCS	[M-H]-	177.573	30932474
DeepCCS	[M-2H]-	211.812	30932474
DeepCCS	[M+Na]+	187.461	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine	COC1=CC=CC(=C1)C1=CC(NCC2=CC3=C(OCO3)C=C2)=NC(N)=N1	4752.7	Standard polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine	COC1=CC=CC(=C1)C1=CC(NCC2=CC3=C(OCO3)C=C2)=NC(N)=N1	3203.5	Standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine	COC1=CC=CC(=C1)C1=CC(NCC2=CC3=C(OCO3)C=C2)=NC(N)=N1	3587.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,1TMS,isomer #1	COC1=CC=CC(C2=CC(NCC3=CC=C4OCOC4=C3)=NC(N[Si](C)(C)C)=N2)=C1	3521.6	Semi standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,1TMS,isomer #1	COC1=CC=CC(C2=CC(NCC3=CC=C4OCOC4=C3)=NC(N[Si](C)(C)C)=N2)=C1	3291.7	Standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,1TMS,isomer #1	COC1=CC=CC(C2=CC(NCC3=CC=C4OCOC4=C3)=NC(N[Si](C)(C)C)=N2)=C1	4820.8	Standard polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,1TMS,isomer #2	COC1=CC=CC(C2=CC(N(CC3=CC=C4OCOC4=C3)[Si](C)(C)C)=NC(N)=N2)=C1	3426.2	Semi standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,1TMS,isomer #2	COC1=CC=CC(C2=CC(N(CC3=CC=C4OCOC4=C3)[Si](C)(C)C)=NC(N)=N2)=C1	3218.1	Standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,1TMS,isomer #2	COC1=CC=CC(C2=CC(N(CC3=CC=C4OCOC4=C3)[Si](C)(C)C)=NC(N)=N2)=C1	4722.3	Standard polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,2TMS,isomer #1	COC1=CC=CC(C2=CC(N(CC3=CC=C4OCOC4=C3)[Si](C)(C)C)=NC(N[Si](C)(C)C)=N2)=C1	3465.5	Semi standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,2TMS,isomer #1	COC1=CC=CC(C2=CC(N(CC3=CC=C4OCOC4=C3)[Si](C)(C)C)=NC(N[Si](C)(C)C)=N2)=C1	3317.5	Standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,2TMS,isomer #1	COC1=CC=CC(C2=CC(N(CC3=CC=C4OCOC4=C3)[Si](C)(C)C)=NC(N[Si](C)(C)C)=N2)=C1	4502.0	Standard polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,2TMS,isomer #2	COC1=CC=CC(C2=CC(NCC3=CC=C4OCOC4=C3)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N2)=C1	3456.1	Semi standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,2TMS,isomer #2	COC1=CC=CC(C2=CC(NCC3=CC=C4OCOC4=C3)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N2)=C1	3482.1	Standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,2TMS,isomer #2	COC1=CC=CC(C2=CC(NCC3=CC=C4OCOC4=C3)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N2)=C1	4616.1	Standard polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,3TMS,isomer #1	COC1=CC=CC(C2=CC(N(CC3=CC=C4OCOC4=C3)[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N2)=C1	3432.7	Semi standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,3TMS,isomer #1	COC1=CC=CC(C2=CC(N(CC3=CC=C4OCOC4=C3)[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N2)=C1	3491.2	Standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,3TMS,isomer #1	COC1=CC=CC(C2=CC(N(CC3=CC=C4OCOC4=C3)[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N2)=C1	4269.8	Standard polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,1TBDMS,isomer #1	COC1=CC=CC(C2=CC(NCC3=CC=C4OCOC4=C3)=NC(N[Si](C)(C)C(C)(C)C)=N2)=C1	3729.6	Semi standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,1TBDMS,isomer #1	COC1=CC=CC(C2=CC(NCC3=CC=C4OCOC4=C3)=NC(N[Si](C)(C)C(C)(C)C)=N2)=C1	3532.3	Standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,1TBDMS,isomer #1	COC1=CC=CC(C2=CC(NCC3=CC=C4OCOC4=C3)=NC(N[Si](C)(C)C(C)(C)C)=N2)=C1	4848.2	Standard polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,1TBDMS,isomer #2	COC1=CC=CC(C2=CC(N(CC3=CC=C4OCOC4=C3)[Si](C)(C)C(C)(C)C)=NC(N)=N2)=C1	3642.8	Semi standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,1TBDMS,isomer #2	COC1=CC=CC(C2=CC(N(CC3=CC=C4OCOC4=C3)[Si](C)(C)C(C)(C)C)=NC(N)=N2)=C1	3424.0	Standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,1TBDMS,isomer #2	COC1=CC=CC(C2=CC(N(CC3=CC=C4OCOC4=C3)[Si](C)(C)C(C)(C)C)=NC(N)=N2)=C1	4772.1	Standard polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,2TBDMS,isomer #1	COC1=CC=CC(C2=CC(N(CC3=CC=C4OCOC4=C3)[Si](C)(C)C(C)(C)C)=NC(N[Si](C)(C)C(C)(C)C)=N2)=C1	3845.6	Semi standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,2TBDMS,isomer #1	COC1=CC=CC(C2=CC(N(CC3=CC=C4OCOC4=C3)[Si](C)(C)C(C)(C)C)=NC(N[Si](C)(C)C(C)(C)C)=N2)=C1	3773.3	Standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,2TBDMS,isomer #1	COC1=CC=CC(C2=CC(N(CC3=CC=C4OCOC4=C3)[Si](C)(C)C(C)(C)C)=NC(N[Si](C)(C)C(C)(C)C)=N2)=C1	4564.8	Standard polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,2TBDMS,isomer #2	COC1=CC=CC(C2=CC(NCC3=CC=C4OCOC4=C3)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)=C1	3881.3	Semi standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,2TBDMS,isomer #2	COC1=CC=CC(C2=CC(NCC3=CC=C4OCOC4=C3)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)=C1	3872.8	Standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,2TBDMS,isomer #2	COC1=CC=CC(C2=CC(NCC3=CC=C4OCOC4=C3)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)=C1	4606.6	Standard polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,3TBDMS,isomer #1	COC1=CC=CC(C2=CC(N(CC3=CC=C4OCOC4=C3)[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)=C1	3996.6	Semi standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,3TBDMS,isomer #1	COC1=CC=CC(C2=CC(N(CC3=CC=C4OCOC4=C3)[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)=C1	4085.8	Standard non polar	33892256
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine,3TBDMS,isomer #1	COC1=CC=CC(C2=CC(N(CC3=CC=C4OCOC4=C3)[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N2)=C1	4378.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ri-0119000000-ce7263e243548e2cb1bd	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine 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 - N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine 10V, Positive-QTOF	splash10-0udi-0209000000-b40d95a309e0ab120888	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine 20V, Positive-QTOF	splash10-0udi-0209000000-d9fbb35dc0709de9aabb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine 40V, Positive-QTOF	splash10-000f-9701000000-48dea30573629bee29b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine 10V, Negative-QTOF	splash10-0002-0019000000-55452c89f39894423cca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine 20V, Negative-QTOF	splash10-0002-0009000000-62ee02852025410775f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine 40V, Negative-QTOF	splash10-0kvp-4967000000-166c5d6c5ea99235aeee	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

9385347

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine (HMDB0249307)

MOL for HMDB0249307 (N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine)

3D MOL for HMDB0249307 (N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine)

3D SDF for HMDB0249307 (N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine)

3D-SDF for HMDB0249307 (N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine)

PDB for HMDB0249307 (N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine)

3D PDB for HMDB0249307 (N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine)

SMILES for HMDB0249307 (N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine)

INCHI for HMDB0249307 (N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine)

Structure for HMDB0249307 (N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine)

3D Structure for HMDB0249307 (N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra