2-[(4-methylphenyl)methyl]-6-(2-phenylethenylsulfonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C23H23N3O3S — CID 135463896

IUPAC2-[(4-methylphenyl)methyl]-6-(2-phenylethenylsulfonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)C=Cc2ccccc2)CC3)cc1
InChIInChI=1S/C23H23N3O3S/c1-17-7-9-19(10-8-17)15-22-24-21-11-13-26(16-20(21)23(27)25-22)30(28,29)14-12-18-5-3-2-4-6-18/h2-10,12,14H,11,13,15-16H2,1H3,(H,24,25,27)
InChIKeyWTHCFKWNHQDTON-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.03
Rot. Bonds5

About 2-[(4-methylphenyl)methyl]-6-(2-phenylethenylsulfonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(4-methylphenyl)methyl]-6-(2-phenylethenylsulfonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135463896) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-6-(2-phenylethenylsulfonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-6-(2-phenylethenylsulfonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135463896
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name2-[(4-methylphenyl)methyl]-6-(2-phenylethenylsulfonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)C=Cc2ccccc2)CC3)cc1
InChIInChI=1S/C23H23N3O3S/c1-17-7-9-19(10-8-17)15-22-24-21-11-13-26(16-20(21)23(27)25-22)30(28,29)14-12-18-5-3-2-4-6-18/h2-10,12,14H,11,13,15-16H2,1H3,(H,24,25,27)
InChIKeyWTHCFKWNHQDTON-UHFFFAOYSA-N
XLogP3.03
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-Fluorophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135416735
2-[(4-Methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135427444
6-Octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135464720
2-[(2-Fluorophenyl)methyl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135495959
2-(4-Fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135496030
6-Ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135532624
6-Butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135575578
6-(4-Fluorophenyl)sulfonyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135619571
2-[(2-Methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136231302
2-[1-[(2,3-Difluorophenyl)methyl]piperidin-4-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796083
2-[1-[(4-Fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796223
2-[1-[(2-Fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796224

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-6-(2-phenylethenylsulfonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-methylphenyl)methyl]-6-(2-phenylethenylsulfonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135463896) is 2-[(4-methylphenyl)methyl]-6-(2-phenylethenylsulfonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-6-(2-phenylethenylsulfonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-6-(2-phenylethenylsulfonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)C=Cc2ccccc2)CC3)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-6-(2-phenylethenylsulfonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is WTHCFKWNHQDTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-17-7-9-19(10-8-17)15-22-24-21-11-13-26(16-20(21)23(27)25-22)30(28,29)14-12-18-5-3-2-4-6-18/h2-10,12,14H,11,13,15-16H2,1H3,(H,24,25,27).
What are the key properties of 2-[(4-methylphenyl)methyl]-6-(2-phenylethenylsulfonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(4-methylphenyl)methyl]-6-(2-phenylethenylsulfonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 421.52 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-6-(2-phenylethenylsulfonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135463896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).