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

C21H21N3O3S — CID 135447111

IUPAC2-benzyl-6-(4-methylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCc3nc(Cc4ccccc4)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C21H21N3O3S/c1-15-7-9-17(10-8-15)28(26,27)24-12-11-19-18(14-24)21(25)23-20(22-19)13-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,22,23,25)
InChIKeyGAJKZUGFKLRJBJ-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.42
Rot. Bonds4

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

2-benzyl-6-(4-methylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135447111) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-benzyl-6-(4-methylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzyl-6-(4-methylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135447111
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-benzyl-6-(4-methylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCc3nc(Cc4ccccc4)[nH]c(=O)c3C2)cc1
InChIInChI=1S/C21H21N3O3S/c1-15-7-9-17(10-8-15)28(26,27)24-12-11-19-18(14-24)21(25)23-20(22-19)13-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,22,23,25)
InChIKeyGAJKZUGFKLRJBJ-UHFFFAOYSA-N
XLogP2.42
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N~3~-[4-(aminosulfonyl)phenethyl]-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 16010496
2-Hydroxy-8-methyl-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-pyrido[1,2-A]pyrimidine-3-carboxamide
CID 135458484
2-hydroxy-9-methyl-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 135458504
7-[(3,4-dimethylphenyl)sulfonyl]-2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136666816
4-(4-Oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzenesulfonamide
CID 155549634
7-(4-Ethylbenzenesulfonyl)-2-phenyl-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112237
4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide
CID 137047645
2-Cyclohexyl-1-(4-methylphenyl)sulfonyl-4,5-dihydropyrimidin-6-one
CID 102225196
2-((4-cyclohexylphenyl)sulfonyl)-8-fluoro-3,4-dihydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidin-11(2H)-one
CID 91632583
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
2-(3-Fluorophenyl)-6-(4-fluorophenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135432642

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(4-methylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-benzyl-6-(4-methylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135447111) is 2-benzyl-6-(4-methylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzyl-6-(4-methylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-benzyl-6-(4-methylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc(S(=O)(=O)N2CCc3nc(Cc4ccccc4)[nH]c(=O)c3C2)cc1.
What is the InChIKey of 2-benzyl-6-(4-methylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is GAJKZUGFKLRJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-15-7-9-17(10-8-15)28(26,27)24-12-11-19-18(14-24)21(25)23-20(22-19)13-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,22,23,25).
What are the key properties of 2-benzyl-6-(4-methylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-benzyl-6-(4-methylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 395.48 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(4-methylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135447111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).