5-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrimidin-6-one

C17H14N2O3S — CID 2764282

IUPAC5-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrimidin-6-one
SMILESCc1ccc(S(=O)(=O)c2cnc(-c3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C17H14N2O3S/c1-12-7-9-14(10-8-12)23(21,22)15-11-18-16(19-17(15)20)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19,20)
InChIKeyAOOKFOWJLVWRFH-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.58
Rot. Bonds3

About 5-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrimidin-6-one

5-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrimidin-6-one (PubChem CID 2764282) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrimidin-6-one
PubChem CID2764282
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name5-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrimidin-6-one
SMILESCc1ccc(S(=O)(=O)c2cnc(-c3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C17H14N2O3S/c1-12-7-9-14(10-8-12)23(21,22)15-11-18-16(19-17(15)20)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19,20)
InChIKeyAOOKFOWJLVWRFH-UHFFFAOYSA-N
XLogP2.58
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-imino-1-(4-methylbenzyl)-3-[(4-methylphenyl)sulfonyl]-1,2-dihydro-5H-dipyrido[1,2-a:2,3-d]pyrimidin-5-one
CID 1032988
4-(benzylamino)-2-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one
CID 136152996
Cox-2-IN-38
CID 136152997
1-Benzyl-2-imino-10-methyl-3-(phenylsulfonyl)-1,2-dihydro-5H-dipyrido[1,2-A:2,3-D]pyrimidin-5-one
CID 1033184
1-Benzyl-2-imino-10-methyl-3-((4-methylphenyl)sulfonyl)-1,2-dihydro-5H-dipyrido(1,2-A:2,3-D)pyrimidin-5-one
CID 3856629
US10508104, Example 130
CID 138697564
US10508104, Example 129
CID 138698186
Cambridge id 5634133
CID 989077
1-benzyl-2-imino-3-[(4-methylphenyl)sulfonyl]-1,2-dihydro-5H-dipyrido[1,2-a:2,3-d]pyrimidin-5-one
CID 1236823
2-{[5-(4-butylbenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-[(4-fluorophenyl)methyl]acetamide
CID 27622094
6-(Benzenesulfonyl)-6-methyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one
CID 135399715
6-(benzenesulfonyl)-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135414422

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrimidin-6-one (CID 2764282) is 5-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrimidin-6-one is Cc1ccc(S(=O)(=O)c2cnc(-c3ccccc3)[nH]c2=O)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrimidin-6-one?
The InChIKey is AOOKFOWJLVWRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-12-7-9-14(10-8-12)23(21,22)15-11-18-16(19-17(15)20)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19,20).
What are the key properties of 5-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrimidin-6-one?
5-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 326.38 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyl-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 2764282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).