2-(benzenesulfonylmethyl)-3-methyl-6-phenylpyrimidin-4-one

C18H16N2O3S — CID 57225484

IUPAC2-(benzenesulfonylmethyl)-3-methyl-6-phenylpyrimidin-4-one
SMILESCn1c(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)cc1=O
InChIInChI=1S/C18H16N2O3S/c1-20-17(13-24(22,23)15-10-6-3-7-11-15)19-16(12-18(20)21)14-8-4-2-5-9-14/h2-12H,13H2,1H3
InChIKeyCSSSESDRTKMKAT-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.42
Rot. Bonds4

About 2-(benzenesulfonylmethyl)-3-methyl-6-phenylpyrimidin-4-one

2-(benzenesulfonylmethyl)-3-methyl-6-phenylpyrimidin-4-one (PubChem CID 57225484) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-3-methyl-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-3-methyl-6-phenylpyrimidin-4-one
PubChem CID57225484
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2-(benzenesulfonylmethyl)-3-methyl-6-phenylpyrimidin-4-one
SMILESCn1c(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)cc1=O
InChIInChI=1S/C18H16N2O3S/c1-20-17(13-24(22,23)15-10-6-3-7-11-15)19-16(12-18(20)21)14-8-4-2-5-9-14/h2-12H,13H2,1H3
InChIKeyCSSSESDRTKMKAT-UHFFFAOYSA-N
XLogP2.42
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-3-methyl-6-phenylpyrimidin-4-one?
The IUPAC name of 2-(benzenesulfonylmethyl)-3-methyl-6-phenylpyrimidin-4-one (CID 57225484) is 2-(benzenesulfonylmethyl)-3-methyl-6-phenylpyrimidin-4-one.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-3-methyl-6-phenylpyrimidin-4-one?
The canonical SMILES for 2-(benzenesulfonylmethyl)-3-methyl-6-phenylpyrimidin-4-one is Cn1c(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)cc1=O.
What is the InChIKey of 2-(benzenesulfonylmethyl)-3-methyl-6-phenylpyrimidin-4-one?
The InChIKey is CSSSESDRTKMKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-20-17(13-24(22,23)15-10-6-3-7-11-15)19-16(12-18(20)21)14-8-4-2-5-9-14/h2-12H,13H2,1H3.
What are the key properties of 2-(benzenesulfonylmethyl)-3-methyl-6-phenylpyrimidin-4-one?
2-(benzenesulfonylmethyl)-3-methyl-6-phenylpyrimidin-4-one has a molecular weight of 340.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-3-methyl-6-phenylpyrimidin-4-one is sourced from PubChem (CID 57225484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).