4-phenyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one

C18H16N2OS — CID 135760324

IUPAC4-phenyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(Sc1nc(-c2ccccc2)cc(=O)[nH]1)c1ccccc1
InChIInChI=1S/C18H16N2OS/c1-13(14-8-4-2-5-9-14)22-18-19-16(12-17(21)20-18)15-10-6-3-7-11-15/h2-13H,1H3,(H,19,20,21)
InChIKeyWFGMBPRJTSZZAB-UHFFFAOYSA-N
MW308.41 g/mol
LogP4.29
Rot. Bonds4

About 4-phenyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one

4-phenyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135760324) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 4-phenyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-phenyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135760324
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name4-phenyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(Sc1nc(-c2ccccc2)cc(=O)[nH]1)c1ccccc1
InChIInChI=1S/C18H16N2OS/c1-13(14-8-4-2-5-9-14)22-18-19-16(12-17(21)20-18)15-10-6-3-7-11-15/h2-13H,1H3,(H,19,20,21)
InChIKeyWFGMBPRJTSZZAB-UHFFFAOYSA-N
XLogP4.29
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135401050
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402751
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402776
2-(Cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402780
4-(1-naphthylmethyl)-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402797
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
6-[1-(2,6-Difluorophenyl)ethyl]-5-methyl-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402741
2-(Butan-2-ylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402742
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
6-Benzyl-5-methyl-2-(3-methylbenzylthio)pyrimidin-4(3H)-one
CID 135924223

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-phenyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one (CID 135760324) is 4-phenyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-phenyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-phenyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one is CC(Sc1nc(-c2ccccc2)cc(=O)[nH]1)c1ccccc1.
What is the InChIKey of 4-phenyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is WFGMBPRJTSZZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-13(14-8-4-2-5-9-14)22-18-19-16(12-17(21)20-18)15-10-6-3-7-11-15/h2-13H,1H3,(H,19,20,21).
What are the key properties of 4-phenyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one?
4-phenyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 308.41 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135760324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).