2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one

C19H16N2O2S — CID 135455098

IUPAC2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
SMILESCc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C19H16N2O2S/c1-13-7-9-15(10-8-13)17(22)12-24-19-20-16(11-18(23)21-19)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21,23)
InChIKeyXFZBDBWLQKFUCS-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.72
Rot. Bonds5

About 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one

2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one (PubChem CID 135455098) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
PubChem CID135455098
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
SMILESCc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C19H16N2O2S/c1-13-7-9-15(10-8-13)17(22)12-24-19-20-16(11-18(23)21-19)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21,23)
InChIKeyXFZBDBWLQKFUCS-UHFFFAOYSA-N
XLogP3.72
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclohexylmethyl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955978
5-benzyl-6-hydroxy-2-[(2-oxo-2-phenylethyl)sulfanyl]pyrimidin-4(3H)-one
CID 1911549
6-Methyl-2-((2-(naphthalen-1-yl)-2-oxoethyl)thio)pyrimidin-4(3H)-one
CID 135412420
2-[(2-Methylbenzyl)thio]-6-phenyl-4-pyrimidinol
CID 135425013
4-(cyclohexylmethyl)-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955953
5-methyl-4-(1-naphthylmethyl)-2-[2-oxo-2-(p-tolyl)ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135446848
5-ethyl-4-(1-naphthylmethyl)-2-[2-oxo-2-(p-tolyl)ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135446855
5-isopropyl-4-(1-naphthylmethyl)-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135446859
5-isopropyl-4-(1-naphthylmethyl)-2-[2-oxo-2-(p-tolyl)ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135446860
2-[2-(2,4-dimethylphenyl)-2-oxo-ethyl]sulfanyl-5-isopropyl-4-(1-naphthylmethyl)-1H-pyrimidin-6-one
CID 135446867
1-(4-Fluoro-3-methylphenyl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]ethanone
CID 135510807
2-{[2-(4-isopropylphenyl)-2-oxoethyl]thio}-6-methylpyrimidin-4(3H)-one
CID 135403568

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one (CID 135455098) is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one is Cc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is XFZBDBWLQKFUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-13-7-9-15(10-8-13)17(22)12-24-19-20-16(11-18(23)21-19)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21,23).
What are the key properties of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 336.42 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135455098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).