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

C21H21N3O4S — CID 135622530

IUPAC6-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2ccccc2)CC3)cc1
InChIInChI=1S/C21H21N3O4S/c1-28-16-9-7-15(8-10-16)13-20-22-19-11-12-24(14-18(19)21(25)23-20)29(26,27)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,22,23,25)
InChIKeySDQSTQQOJBWQCU-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.12
Rot. Bonds5

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

6-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135622530) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135622530
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name6-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2ccccc2)CC3)cc1
InChIInChI=1S/C21H21N3O4S/c1-28-16-9-7-15(8-10-16)13-20-22-19-11-12-24(14-18(19)21(25)23-20)29(26,27)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,22,23,25)
InChIKeySDQSTQQOJBWQCU-UHFFFAOYSA-N
XLogP2.12
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135537957
N-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135575602
2-benzyl-6-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136813207
2-(4-methoxyphenyl)-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135464032
6-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135532624
6-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46050786
2-[(4-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941376
6-(4-methoxyphenyl)sulfonyl-2-phenyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 42666122
6-(2-hydroxypropyl)-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135540683
2-benzyl-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135481446
2-benzyl-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135490052
6-(4-methoxyphenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 53147416

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135622530) is 6-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2ccccc2)CC3)cc1.
What is the InChIKey of 6-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SDQSTQQOJBWQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-28-16-9-7-15(8-10-16)13-20-22-19-11-12-24(14-18(19)21(25)23-20)29(26,27)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,22,23,25).
What are the key properties of 6-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 411.48 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-2-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135622530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).