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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:09:15 UTC

Update Date

2021-09-26 23:05:57 UTC

HMDB ID

HMDB0252989

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine

Description

5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on 5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-(3-methoxy-4-((4-methoxybenzyl)oxy)benzyl)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 5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)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

  Mrv1652309112113092D          

 27 29  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   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
  6  9  1  0  0  0  0
  9 10  1  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0252989
     RDKit          3D
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine
 49 51  0  0  0  0  0  0  0  0999 V2000
    8.7227    0.3540   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    1.2871   -0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909    1.0878   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627   -0.0316    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545   -0.2225    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    0.7391    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.5282    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -0.1956    0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -0.5006    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   -0.0939    1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -0.4075    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -1.1075    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -1.4200    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   -0.3446    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850    0.4459    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    1.4309    1.4406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6196    1.7207    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5363    2.7837   -0.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025    0.9742   -0.7999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240   -0.0453   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -0.8175   -1.6353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069   -1.4908   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -1.2016   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -1.5840   -1.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -2.3126   -2.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119    1.8759    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    2.0474   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161   -0.5351   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -0.0424    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130    0.8153   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7233   -0.8008    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883   -1.1342    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727    0.0002    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    1.5305    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    0.4599    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648   -0.0988    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503   -1.6786    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -2.3836    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703    0.1998    2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3953    3.3681   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3420    3.0180    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849   -0.3094   -2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505   -1.8573   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014   -2.0425   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -1.7816   -3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -2.4545   -3.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -3.3253   -2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689    2.6149   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702    2.9379   -0.8173 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 23  9  1  0
 20 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END

  Mrv1652309112113092D          

 27 29  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   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
  6  9  1  0  0  0  0
  9 10  1  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252989

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(COC2=C(OC)C=C(CC3=CN=C(N)N=C3N)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O3/c1-25-16-6-3-13(4-7-16)12-27-17-8-5-14(10-18(17)26-2)9-15-11-23-20(22)24-19(15)21/h3-8,10-11H,9,12H2,1-2H3,(H4,21,22,23,24)

> <INCHI_KEY>
MYQAUKPBNJWPIE-UHFFFAOYSA-N

> <FORMULA>
C20H22N4O3

> <MOLECULAR_WEIGHT>
366.421

> <EXACT_MASS>
366.169190584

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.33988276026363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl}methyl)pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.0083804473333333

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.33931989927474

> <JCHEM_PKA_STRONGEST_BASIC>
7.157156180076003

> <JCHEM_POLAR_SURFACE_AREA>
105.51

> <JCHEM_REFRACTIVITY>
106.12199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl}methyl)pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252989
     RDKit          3D
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine
 49 51  0  0  0  0  0  0  0  0999 V2000
    8.7227    0.3540   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    1.2871   -0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909    1.0878   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627   -0.0316    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545   -0.2225    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    0.7391    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.5282    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -0.1956    0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -0.5006    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   -0.0939    1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -0.4075    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -1.1075    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -1.4200    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   -0.3446    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850    0.4459    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    1.4309    1.4406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6196    1.7207    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5363    2.7837   -0.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025    0.9742   -0.7999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240   -0.0453   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -0.8175   -1.6353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069   -1.4908   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -1.2016   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -1.5840   -1.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -2.3126   -2.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119    1.8759    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    2.0474   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161   -0.5351   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -0.0424    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130    0.8153   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7233   -0.8008    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883   -1.1342    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727    0.0002    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    1.5305    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    0.4599    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648   -0.0988    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503   -1.6786    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -2.3836    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703    0.1998    2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3953    3.3681   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3420    3.0180    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849   -0.3094   -2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505   -1.8573   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014   -2.0425   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -1.7816   -3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -2.4545   -3.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -3.3253   -2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689    2.6149   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702    2.9379   -0.8173 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 23  9  1  0
 20 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  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       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       9.336 -19.250   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.002 -16.940   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       9.336 -14.630   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       6.668 -19.250   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+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    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   21                                                            
CONECT   26   12   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0252989
HETATM    1  C1  UNL     1       8.723   0.354  -0.180  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.700   1.287  -0.419  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.391   1.088  -0.027  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.963  -0.032   0.631  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.654  -0.223   1.019  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.706   0.739   0.748  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.292   0.528   1.168  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.573  -0.196   0.174  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.233  -0.501   0.365  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.411  -0.094   1.536  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.742  -0.408   1.705  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.471  -1.107   0.768  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.890  -1.420   1.018  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.835  -0.345   0.724  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.385   0.446   1.745  1.00  0.00           C  
HETATM   16  N1  UNL     1      -6.242   1.431   1.441  1.00  0.00           N  
HETATM   17  C14 UNL     1      -6.620   1.721   0.188  1.00  0.00           C  
HETATM   18  N2  UNL     1      -7.536   2.784  -0.052  1.00  0.00           N  
HETATM   19  N3  UNL     1      -6.103   0.974  -0.800  1.00  0.00           N  
HETATM   20  C15 UNL     1      -5.224  -0.045  -0.556  1.00  0.00           C  
HETATM   21  N4  UNL     1      -4.707  -0.817  -1.635  1.00  0.00           N  
HETATM   22  C16 UNL     1      -1.807  -1.491  -0.368  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.471  -1.202  -0.589  1.00  0.00           C  
HETATM   24  O3  UNL     1       0.212  -1.584  -1.736  1.00  0.00           O  
HETATM   25  C18 UNL     1      -0.479  -2.313  -2.753  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.112   1.876   0.086  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.425   2.047  -0.293  1.00  0.00           C  
HETATM   28  H1  UNL     1       8.616  -0.535  -0.857  1.00  0.00           H  
HETATM   29  H2  UNL     1       8.655  -0.042   0.863  1.00  0.00           H  
HETATM   30  H3  UNL     1       9.713   0.815  -0.299  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.723  -0.801   0.847  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.388  -1.134   1.537  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.273   0.000   2.126  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.814   1.530   1.341  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.148   0.460   2.287  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.265  -0.099   2.616  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.950  -1.679   2.117  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.152  -2.384   0.513  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.070   0.200   2.750  1.00  0.00           H  
HETATM   40  H13 UNL     1      -7.395   3.368  -0.902  1.00  0.00           H  
HETATM   41  H14 UNL     1      -8.342   3.018   0.568  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.185  -0.309  -2.382  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.850  -1.857  -1.668  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.301  -2.042  -1.136  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.410  -1.782  -3.057  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.161  -2.454  -3.642  1.00  0.00           H  
HETATM   47  H20 UNL     1      -0.772  -3.325  -2.412  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.369   2.615  -0.119  1.00  0.00           H  
HETATM   49  H22 UNL     1       5.770   2.938  -0.817  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   26
CONECT    7    8   33   34
CONECT    8    9
CONECT    9   10   10   23
CONECT   10   11   35
CONECT   11   12   12   36
CONECT   12   13   22
CONECT   13   14   37   38
CONECT   14   15   15   20
CONECT   15   16   39
CONECT   16   17   17
CONECT   17   18   19
CONECT   18   40   41
CONECT   19   20   20
CONECT   20   21
CONECT   21   42   43
CONECT   22   23   23   44
CONECT   23   24
CONECT   24   25
CONECT   25   45   46   47
CONECT   26   27   27   48
CONECT   27   49
END

HMDB0252989
     RDKit          3D
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine
 49 51  0  0  0  0  0  0  0  0999 V2000
    8.7227    0.3540   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    1.2871   -0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909    1.0878   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627   -0.0316    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545   -0.2225    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    0.7391    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.5282    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -0.1956    0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -0.5006    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   -0.0939    1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -0.4075    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -1.1075    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -1.4200    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   -0.3446    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850    0.4459    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417    1.4309    1.4406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6196    1.7207    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5363    2.7837   -0.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025    0.9742   -0.7999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240   -0.0453   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -0.8175   -1.6353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069   -1.4908   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -1.2016   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -1.5840   -1.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -2.3126   -2.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119    1.8759    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    2.0474   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161   -0.5351   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -0.0424    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130    0.8153   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7233   -0.8008    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883   -1.1342    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727    0.0002    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    1.5305    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    0.4599    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648   -0.0988    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503   -1.6786    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -2.3836    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703    0.1998    2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3953    3.3681   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3420    3.0180    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849   -0.3094   -2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505   -1.8573   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014   -2.0425   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -1.7816   -3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -2.4545   -3.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -3.3253   -2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689    2.6149   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702    2.9379   -0.8173 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 23  9  1  0
 20 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂N₄O₃

Average Molecular Weight

366.421

Monoisotopic Molecular Weight

366.169190584

IUPAC Name

5-({3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl}methyl)pyrimidine-2,4-diamine

Traditional Name

5-({3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl}methyl)pyrimidine-2,4-diamine

CAS Registry Number

Not Available

SMILES

COC1=CC=C(COC2=C(OC)C=C(CC3=CN=C(N)N=C3N)C=C2)C=C1

InChI Identifier

InChI=1S/C20H22N4O3/c1-25-16-6-3-13(4-7-16)12-27-17-8-5-14(10-18(17)26-2)9-15-11-23-20(22)24-19(15)21/h3-8,10-11H,9,12H2,1-2H3,(H4,21,22,23,24)

InChI Key

MYQAUKPBNJWPIE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Aminopyrimidine
Monocyclic benzene moiety
Pyrimidine
Imidolactam
Heteroaromatic compound
Ether
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
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	2.58	ALOGPS
logP	3.01	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	17.34	ChemAxon
pKa (Strongest Basic)	7.16	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.12 m³·mol⁻¹	ChemAxon
Polarizability	39.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.161	30932474
DeepCCS	[M-H]-	191.803	30932474
DeepCCS	[M-2H]-	225.89	30932474
DeepCCS	[M+Na]+	201.243	30932474
AllCCS	[M+H]+	191.0	32859911
AllCCS	[M+H-H2O]+	188.1	32859911
AllCCS	[M+NH4]+	193.7	32859911
AllCCS	[M+Na]+	194.4	32859911
AllCCS	[M-H]-	191.2	32859911
AllCCS	[M+Na-2H]-	191.2	32859911
AllCCS	[M+HCOO]-	191.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine	COC1=CC=C(COC2=C(OC)C=C(CC3=CN=C(N)N=C3N)C=C2)C=C1	4932.9	Standard polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine	COC1=CC=C(COC2=C(OC)C=C(CC3=CN=C(N)N=C3N)C=C2)C=C1	3317.0	Standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine	COC1=CC=C(COC2=C(OC)C=C(CC3=CN=C(N)N=C3N)C=C2)C=C1	3467.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,1TMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N[Si](C)(C)C)N=C3N)C=C2OC)C=C1	3484.5	Semi standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,1TMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N[Si](C)(C)C)N=C3N)C=C2OC)C=C1	3146.0	Standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,1TMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N[Si](C)(C)C)N=C3N)C=C2OC)C=C1	4823.3	Standard polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,1TMS,isomer #2	COC1=CC=C(COC2=CC=C(CC3=CN=C(N)N=C3N[Si](C)(C)C)C=C2OC)C=C1	3482.7	Semi standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,1TMS,isomer #2	COC1=CC=C(COC2=CC=C(CC3=CN=C(N)N=C3N[Si](C)(C)C)C=C2OC)C=C1	3138.3	Standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,1TMS,isomer #2	COC1=CC=C(COC2=CC=C(CC3=CN=C(N)N=C3N[Si](C)(C)C)C=C2OC)C=C1	4683.0	Standard polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,2TMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N[Si](C)(C)C)N=C3N[Si](C)(C)C)C=C2OC)C=C1	3526.1	Semi standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,2TMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N[Si](C)(C)C)N=C3N[Si](C)(C)C)C=C2OC)C=C1	3080.9	Standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,2TMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N[Si](C)(C)C)N=C3N[Si](C)(C)C)C=C2OC)C=C1	4519.1	Standard polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,2TMS,isomer #2	COC1=CC=C(COC2=CC=C(CC3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N)C=C2OC)C=C1	3324.8	Semi standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,2TMS,isomer #2	COC1=CC=C(COC2=CC=C(CC3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N)C=C2OC)C=C1	3030.6	Standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,2TMS,isomer #2	COC1=CC=C(COC2=CC=C(CC3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N)C=C2OC)C=C1	4562.6	Standard polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,2TMS,isomer #3	COC1=CC=C(COC2=CC=C(CC3=CN=C(N)N=C3N([Si](C)(C)C)[Si](C)(C)C)C=C2OC)C=C1	3285.4	Semi standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,2TMS,isomer #3	COC1=CC=C(COC2=CC=C(CC3=CN=C(N)N=C3N([Si](C)(C)C)[Si](C)(C)C)C=C2OC)C=C1	3140.2	Standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,2TMS,isomer #3	COC1=CC=C(COC2=CC=C(CC3=CN=C(N)N=C3N([Si](C)(C)C)[Si](C)(C)C)C=C2OC)C=C1	4465.0	Standard polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,3TMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N[Si](C)(C)C)C=C2OC)C=C1	3406.9	Semi standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,3TMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N[Si](C)(C)C)C=C2OC)C=C1	2904.6	Standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,3TMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N[Si](C)(C)C)C=C2OC)C=C1	4210.9	Standard polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,3TMS,isomer #2	COC1=CC=C(COC2=CC=C(CC3=CN=C(N[Si](C)(C)C)N=C3N([Si](C)(C)C)[Si](C)(C)C)C=C2OC)C=C1	3395.7	Semi standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,3TMS,isomer #2	COC1=CC=C(COC2=CC=C(CC3=CN=C(N[Si](C)(C)C)N=C3N([Si](C)(C)C)[Si](C)(C)C)C=C2OC)C=C1	3043.2	Standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,3TMS,isomer #2	COC1=CC=C(COC2=CC=C(CC3=CN=C(N[Si](C)(C)C)N=C3N([Si](C)(C)C)[Si](C)(C)C)C=C2OC)C=C1	4262.1	Standard polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,4TMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N([Si](C)(C)C)[Si](C)(C)C)C=C2OC)C=C1	3341.5	Semi standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,4TMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N([Si](C)(C)C)[Si](C)(C)C)C=C2OC)C=C1	2885.6	Standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,4TMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3N([Si](C)(C)C)[Si](C)(C)C)C=C2OC)C=C1	3948.9	Standard polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,1TBDMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N[Si](C)(C)C(C)(C)C)N=C3N)C=C2OC)C=C1	3666.8	Semi standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,1TBDMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N[Si](C)(C)C(C)(C)C)N=C3N)C=C2OC)C=C1	3374.8	Standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,1TBDMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N[Si](C)(C)C(C)(C)C)N=C3N)C=C2OC)C=C1	4827.2	Standard polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,1TBDMS,isomer #2	COC1=CC=C(COC2=CC=C(CC3=CN=C(N)N=C3N[Si](C)(C)C(C)(C)C)C=C2OC)C=C1	3669.5	Semi standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,1TBDMS,isomer #2	COC1=CC=C(COC2=CC=C(CC3=CN=C(N)N=C3N[Si](C)(C)C(C)(C)C)C=C2OC)C=C1	3356.5	Standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,1TBDMS,isomer #2	COC1=CC=C(COC2=CC=C(CC3=CN=C(N)N=C3N[Si](C)(C)C(C)(C)C)C=C2OC)C=C1	4703.5	Standard polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,2TBDMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N[Si](C)(C)C(C)(C)C)N=C3N[Si](C)(C)C(C)(C)C)C=C2OC)C=C1	3849.9	Semi standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,2TBDMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N[Si](C)(C)C(C)(C)C)N=C3N[Si](C)(C)C(C)(C)C)C=C2OC)C=C1	3471.4	Standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,2TBDMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N[Si](C)(C)C(C)(C)C)N=C3N[Si](C)(C)C(C)(C)C)C=C2OC)C=C1	4566.7	Standard polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,2TBDMS,isomer #2	COC1=CC=C(COC2=CC=C(CC3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3N)C=C2OC)C=C1	3762.4	Semi standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,2TBDMS,isomer #2	COC1=CC=C(COC2=CC=C(CC3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3N)C=C2OC)C=C1	3533.6	Standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,2TBDMS,isomer #2	COC1=CC=C(COC2=CC=C(CC3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3N)C=C2OC)C=C1	4550.7	Standard polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,2TBDMS,isomer #3	COC1=CC=C(COC2=CC=C(CC3=CN=C(N)N=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2OC)C=C1	3728.7	Semi standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,2TBDMS,isomer #3	COC1=CC=C(COC2=CC=C(CC3=CN=C(N)N=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2OC)C=C1	3520.1	Standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,2TBDMS,isomer #3	COC1=CC=C(COC2=CC=C(CC3=CN=C(N)N=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2OC)C=C1	4490.8	Standard polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,3TBDMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3N[Si](C)(C)C(C)(C)C)C=C2OC)C=C1	3953.1	Semi standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,3TBDMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3N[Si](C)(C)C(C)(C)C)C=C2OC)C=C1	3626.3	Standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,3TBDMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3N[Si](C)(C)C(C)(C)C)C=C2OC)C=C1	4328.0	Standard polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,3TBDMS,isomer #2	COC1=CC=C(COC2=CC=C(CC3=CN=C(N[Si](C)(C)C(C)(C)C)N=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2OC)C=C1	3950.3	Semi standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,3TBDMS,isomer #2	COC1=CC=C(COC2=CC=C(CC3=CN=C(N[Si](C)(C)C(C)(C)C)N=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2OC)C=C1	3625.2	Standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,3TBDMS,isomer #2	COC1=CC=C(COC2=CC=C(CC3=CN=C(N[Si](C)(C)C(C)(C)C)N=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2OC)C=C1	4387.9	Standard polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,4TBDMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2OC)C=C1	4071.9	Semi standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,4TBDMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2OC)C=C1	3763.3	Standard non polar	33892256
5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine,4TBDMS,isomer #1	COC1=CC=C(COC2=CC=C(CC3=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2OC)C=C1	4128.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-4945000000-3f96717f56cb201bc28b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)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 - 5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine 10V, Positive-QTOF	splash10-014i-0429000000-8172e9c9d5622c80845e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine 20V, Positive-QTOF	splash10-00xr-2947000000-c00f3d801b48d2607748	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine 40V, Positive-QTOF	splash10-00fr-8940000000-279efa0269184b6fe996	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine 10V, Negative-QTOF	splash10-002b-0190000000-6b0dd7eb5105e90a55f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine 20V, Negative-QTOF	splash10-056r-2690000000-bdd05d1a18654c49b9e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine 40V, Negative-QTOF	splash10-00bc-6960000000-50f4c17adb5377ba0945	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

9792308

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11617559

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 5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine (HMDB0252989)

MOL for HMDB0252989 (5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine)

3D MOL for HMDB0252989 (5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine)

3D SDF for HMDB0252989 (5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine)

3D-SDF for HMDB0252989 (5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine)

PDB for HMDB0252989 (5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine)

3D PDB for HMDB0252989 (5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine)

SMILES for HMDB0252989 (5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine)

INCHI for HMDB0252989 (5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine)

Structure for HMDB0252989 (5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine)

3D Structure for HMDB0252989 (5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra