2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

C13H11ClN2O2S — CID 135437514

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11ClN2O2S/c1-8-6-12(18)16-13(15-8)19-7-11(17)9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,15,16,18)
InChIKeyNGNBFAHURVSCGG-UHFFFAOYSA-N
MW294.76 g/mol
LogP2.71
Rot. Bonds4

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135437514) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135437514
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11ClN2O2S/c1-8-6-12(18)16-13(15-8)19-7-11(17)9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,15,16,18)
InChIKeyNGNBFAHURVSCGG-UHFFFAOYSA-N
XLogP2.71
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
2-[(4-Chlorophenyl)methylthio]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412054
5-{[(4-Tert-Butyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)sulfanyl]acetyl}-2-Chlorobenzenesulfonamide
CID 135566940
2-[(2,4-Dichlorobenzyl)sulfanyl]-6-methyl-4-pyrimidinol
CID 135406358
2-Chloro-4-{[(4-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)sulfanyl]acetyl}benzenesulfonamide
CID 135566938
4-[(2-chloro-6-fluoro-phenyl)methyl]-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135949031
4-((2-(4-chlorophenyl)-2-oxoethyl)thio)-6-methylpyrimidin-2(1H)-one
CID 7184008
2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1H-pyrimidin-4-one
CID 135510807
6-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-4-one
CID 135403568
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-(1-methyl-2-oxo-1,2-dihydro-pyridin-4-ylmethyl)-1H-pyrimidin-4-one
CID 18470267
2-[(2-Chlorobenzyl)thio]-6-propylpyrimidin-4-ol
CID 135412241
1-(4-Ethylphenyl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]ethanone
CID 135433170

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135437514) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is NGNBFAHURVSCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c1-8-6-12(18)16-13(15-8)19-7-11(17)9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,15,16,18).
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 294.76 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135437514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).