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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:44:53 UTC

Update Date

2021-09-26 22:52:26 UTC

HMDB ID

HMDB0244600

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one

Description

2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one belongs to the class of organic compounds known as pyrido[2,3-d]pyrimidines. Pyrido[2,3-d]pyrimidines are compounds containing the pyrido[2,3-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 8- position. Based on a literature review very few articles have been published on 2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one 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

HMDB0244600
     RDKit          3D
2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one
 32 34  0  0  0  0  0  0  0  0999 V2000
   -1.8530   -0.2870   -1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327    0.1416   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    0.4753   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754    0.8800    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889    0.9635    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    0.6318    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    0.2220    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -0.1244    0.2950 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -1.3797    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789   -2.4930    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -1.6753    0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019   -0.7380   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976   -1.0393   -0.3912 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319   -0.1116   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207    1.2044   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    1.5459   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    0.5697   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    0.8519    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    2.0440   -0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -1.1052   -2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    0.5958   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.5940   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    0.4115   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    1.1408    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991    1.2841    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    0.6858    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777   -2.2664    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -2.5942    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -3.4022    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9776   -0.3871   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    1.9694   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    2.5800   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  7  2  1  0
 18  8  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END


  Mrv1652309102123452D          

 19 21  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  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
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244600

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC=C1N1C(C)=NC2=C(C=CC=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O/c1-10-6-3-4-8-13(10)18-11(2)17-14-12(15(18)19)7-5-9-16-14/h3-9H,1-2H3

> <INCHI_KEY>
NADVLYCKRMAINU-UHFFFAOYSA-N

> <FORMULA>
C15H13N3O

> <MOLECULAR_WEIGHT>
251.289

> <EXACT_MASS>
251.105862051

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.642219101057993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3-(2-methylphenyl)-3H,4H-pyrido[2,3-d]pyrimidin-4-one

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.5452815080000004

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.19575259889170582

> <JCHEM_POLAR_SURFACE_AREA>
45.56

> <JCHEM_REFRACTIVITY>
75.26200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244600
     RDKit          3D
2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one
 32 34  0  0  0  0  0  0  0  0999 V2000
   -1.8530   -0.2870   -1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327    0.1416   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    0.4753   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754    0.8800    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889    0.9635    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    0.6318    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    0.2220    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -0.1244    0.2950 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -1.3797    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789   -2.4930    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -1.6753    0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019   -0.7380   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976   -1.0393   -0.3912 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319   -0.1116   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207    1.2044   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    1.5459   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    0.5697   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    0.8519    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    2.0440   -0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -1.1052   -2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    0.5958   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.5940   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    0.4115   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    1.1408    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991    1.2841    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    0.6858    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777   -2.2664    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -2.5942    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -3.4022    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9776   -0.3871   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    1.9694   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    2.5800   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  7  2  1  0
 18  8  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19    9                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0244600
HETATM    1  C1  UNL     1      -1.853  -0.287  -1.882  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.233   0.142  -0.514  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.569   0.475  -0.299  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.975   0.880   0.954  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.089   0.963   2.005  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.766   0.632   1.785  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.339   0.222   0.530  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.035  -0.124   0.295  1.00  0.00           N  
HETATM    9  C8  UNL     1       0.477  -1.380   0.335  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.479  -2.493   0.636  1.00  0.00           C  
HETATM   11  N2  UNL     1       1.778  -1.675   0.110  1.00  0.00           N  
HETATM   12  C10 UNL     1       2.702  -0.738  -0.167  1.00  0.00           C  
HETATM   13  N3  UNL     1       3.998  -1.039  -0.391  1.00  0.00           N  
HETATM   14  C11 UNL     1       4.932  -0.112  -0.669  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.521   1.204  -0.722  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.196   1.546  -0.496  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.265   0.570  -0.214  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.937   0.852   0.019  1.00  0.00           C  
HETATM   19  O1  UNL     1       0.541   2.044  -0.024  1.00  0.00           O  
HETATM   20  H1  UNL     1      -2.561  -1.105  -2.167  1.00  0.00           H  
HETATM   21  H2  UNL     1      -1.988   0.596  -2.553  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.805  -0.594  -1.930  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.282   0.412  -1.130  1.00  0.00           H  
HETATM   24  H5  UNL     1      -5.024   1.141   1.120  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.399   1.284   3.006  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.039   0.686   2.590  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.478  -2.266   0.209  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.525  -2.594   1.749  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.082  -3.402   0.143  1.00  0.00           H  
HETATM   30  H11 UNL     1       5.978  -0.387  -0.847  1.00  0.00           H  
HETATM   31  H12 UNL     1       5.256   1.969  -0.944  1.00  0.00           H  
HETATM   32  H13 UNL     1       2.871   2.580  -0.537  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    7
CONECT    3    4   23
CONECT    4    5    5   24
CONECT    5    6   25
CONECT    6    7    7   26
CONECT    7    8
CONECT    8    9   18
CONECT    9   10   11   11
CONECT   10   27   28   29
CONECT   11   12
CONECT   12   13   13   17
CONECT   13   14
CONECT   14   15   15   30
CONECT   15   16   31
CONECT   16   17   17   32
CONECT   17   18
CONECT   18   19   19
END

HMDB0244600
     RDKit          3D
2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one
 32 34  0  0  0  0  0  0  0  0999 V2000
   -1.8530   -0.2870   -1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327    0.1416   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    0.4753   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754    0.8800    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889    0.9635    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    0.6318    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    0.2220    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -0.1244    0.2950 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -1.3797    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789   -2.4930    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -1.6753    0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019   -0.7380   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976   -1.0393   -0.3912 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319   -0.1116   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207    1.2044   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    1.5459   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    0.5697   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    0.8519    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    2.0440   -0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -1.1052   -2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876    0.5958   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.5940   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    0.4115   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    1.1408    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991    1.2841    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    0.6858    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777   -2.2664    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -2.5942    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -3.4022    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9776   -0.3871   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    1.9694   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    2.5800   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  7  2  1  0
 18  8  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-3-(2'-methylphenyl)-4-oxo-3,4-dihydropyrido(2,3-D)pyrimidine	HMDB

Chemical Formula

C₁₅H₁₃N₃O

Average Molecular Weight

251.289

Monoisotopic Molecular Weight

251.105862051

IUPAC Name

2-methyl-3-(2-methylphenyl)-3H,4H-pyrido[2,3-d]pyrimidin-4-one

Traditional Name

2-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one

CAS Registry Number

Not Available

SMILES

CC1=CC=CC=C1N1C(C)=NC2=C(C=CC=N2)C1=O

InChI Identifier

InChI=1S/C15H13N3O/c1-10-6-3-4-8-13(10)18-11(2)17-14-12(15(18)19)7-5-9-16-14/h3-9H,1-2H3

InChI Key

NADVLYCKRMAINU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrido[2,3-d]pyrimidines. Pyrido[2,3-d]pyrimidines are compounds containing the pyrido[2,3-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 8- position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridopyrimidines

Sub Class

Pyrido[2,3-d]pyrimidines

Direct Parent

Pyrido[2,3-d]pyrimidines

Alternative Parents

Substituents

Pyrido[2,3-d]pyrimidine
Pyrimidone
Toluene
Monocyclic benzene moiety
Pyridine
Pyrimidine
Benzenoid
Heteroaromatic compound
Lactam
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
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	1.73	ALOGPS
logP	2.55	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-0.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	45.56 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	75.26 m³·mol⁻¹	ChemAxon
Polarizability	26.64 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	155.757	30932474
DeepCCS	[M-H]-	153.4	30932474
DeepCCS	[M-2H]-	186.285	30932474
DeepCCS	[M+Na]+	161.851	30932474
AllCCS	[M+H]+	156.8	32859911
AllCCS	[M+H-H2O]+	152.9	32859911
AllCCS	[M+NH4]+	160.4	32859911
AllCCS	[M+Na]+	161.5	32859911
AllCCS	[M-H]-	162.3	32859911
AllCCS	[M+Na-2H]-	161.6	32859911
AllCCS	[M+HCOO]-	161.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one	CC1=CC=CC=C1N1C(C)=NC2=C(C=CC=N2)C1=O	3126.5	Standard polar	33892256
2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one	CC1=CC=CC=C1N1C(C)=NC2=C(C=CC=N2)C1=O	2256.5	Standard non polar	33892256
2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one	CC1=CC=CC=C1N1C(C)=NC2=C(C=CC=N2)C1=O	2328.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-100r-1790000000-9f904e416b5685e0eae6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one 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 - 2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one 10V, Positive-QTOF	splash10-0udi-0090000000-5ac07fec739bc205939d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one 20V, Positive-QTOF	splash10-0udi-0090000000-e6260e9a37ee93220bc3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one 40V, Positive-QTOF	splash10-014i-4910000000-a45bf65d0699da2a2a97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one 10V, Negative-QTOF	splash10-0udi-0090000000-ff6c189860b4f9d71fb8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one 20V, Negative-QTOF	splash10-0udi-0190000000-c192bb1cbbeac9a08052	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one 40V, Negative-QTOF	splash10-00xv-2960000000-13c4722aba4d71a9b350	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

164244

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

189021

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 2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one (HMDB0244600)

MOL for HMDB0244600 (2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one)

3D MOL for HMDB0244600 (2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one)

3D SDF for HMDB0244600 (2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one)

3D-SDF for HMDB0244600 (2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one)

PDB for HMDB0244600 (2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one)

3D PDB for HMDB0244600 (2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one)

SMILES for HMDB0244600 (2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one)

INCHI for HMDB0244600 (2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one)

Structure for HMDB0244600 (2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one)

3D Structure for HMDB0244600 (2-Methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra