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

C18H23N3O3S — CID 135480988

IUPAC2-[(4-methylphenyl)methyl]-6-propan-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)C(C)C)CC3)cc1
InChIInChI=1S/C18H23N3O3S/c1-12(2)25(23,24)21-9-8-16-15(11-21)18(22)20-17(19-16)10-14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,19,20,22)
InChIKeyRPXDQZPTPOXQJY-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.77
Rot. Bonds4

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

2-[(4-methylphenyl)methyl]-6-propan-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135480988) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-6-propan-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-6-propan-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135480988
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name2-[(4-methylphenyl)methyl]-6-propan-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)C(C)C)CC3)cc1
InChIInChI=1S/C18H23N3O3S/c1-12(2)25(23,24)21-9-8-16-15(11-21)18(22)20-17(19-16)10-14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,19,20,22)
InChIKeyRPXDQZPTPOXQJY-UHFFFAOYSA-N
XLogP1.77
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.77
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 2-[(4-methylphenyl)methyl]-6-propan-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-methylphenyl)methyl]-6-propan-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135480988) is 2-[(4-methylphenyl)methyl]-6-propan-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-6-propan-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-6-propan-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)C(C)C)CC3)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-6-propan-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RPXDQZPTPOXQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12(2)25(23,24)21-9-8-16-15(11-21)18(22)20-17(19-16)10-14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,19,20,22).
What are the key properties of 2-[(4-methylphenyl)methyl]-6-propan-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(4-methylphenyl)methyl]-6-propan-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 361.47 g/mol, XLogP of 1.77, 4 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-propan-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135480988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).