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

C17H21N3O3S — CID 135515772

IUPAC6-ethylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCc2nc(Cc3ccc(C)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C17H21N3O3S/c1-3-24(22,23)20-9-8-15-14(11-20)17(21)19-16(18-15)10-13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,18,19,21)
InChIKeyOVGAIXIUKFZVGW-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.38
Rot. Bonds4

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

6-ethylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135515772) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 6-ethylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135515772
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name6-ethylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCc2nc(Cc3ccc(C)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C17H21N3O3S/c1-3-24(22,23)20-9-8-15-14(11-20)17(21)19-16(18-15)10-13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,18,19,21)
InChIKeyOVGAIXIUKFZVGW-UHFFFAOYSA-N
XLogP1.38
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-ethylphenyl)methyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 9119133
4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760345
2,2-dioxo-N-(2-phenylethyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 8777050
6-Butanoyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593468
N-[cyclopropyl-(4-methylphenyl)methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 17405777
N-methyl-N-[2-(6-oxo-1H-pyrimidin-2-yl)ethyl]-1-phenylmethanesulfonamide
CID 136573540
N-[6-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]methanesulfonamide
CID 163762347
2,2-dioxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 17446004
2,2-dioxo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 46600207
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

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135515772) is 6-ethylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCS(=O)(=O)N1CCc2nc(Cc3ccc(C)cc3)[nH]c(=O)c2C1.
What is the InChIKey of 6-ethylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OVGAIXIUKFZVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-24(22,23)20-9-8-15-14(11-20)17(21)19-16(18-15)10-13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,18,19,21).
What are the key properties of 6-ethylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-ethylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 347.44 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135515772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).