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

C13H11ClN2O2S — CID 7184008

IUPAC4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1H-pyrimidin-2-one
SMILESCc1cc(SCC(=O)c2ccc(Cl)cc2)nc(=O)[nH]1
InChIInChI=1S/C13H11ClN2O2S/c1-8-6-12(16-13(18)15-8)19-7-11(17)9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,15,16,18)
InChIKeyWXKBUYMEXSMXHL-UHFFFAOYSA-N
MW294.76 g/mol
LogP2.71
Rot. Bonds4

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

4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1H-pyrimidin-2-one (PubChem CID 7184008) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1H-pyrimidin-2-one
PubChem CID7184008
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1H-pyrimidin-2-one
SMILESCc1cc(SCC(=O)c2ccc(Cl)cc2)nc(=O)[nH]1
InChIInChI=1S/C13H11ClN2O2S/c1-8-6-12(16-13(18)15-8)19-7-11(17)9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,15,16,18)
InChIKeyWXKBUYMEXSMXHL-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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1H-pyrimidin-2-one?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1H-pyrimidin-2-one (CID 7184008) is 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1H-pyrimidin-2-one?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1H-pyrimidin-2-one is Cc1cc(SCC(=O)c2ccc(Cl)cc2)nc(=O)[nH]1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1H-pyrimidin-2-one?
The InChIKey is WXKBUYMEXSMXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c1-8-6-12(16-13(18)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 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1H-pyrimidin-2-one?
4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1H-pyrimidin-2-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 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1H-pyrimidin-2-one is sourced from PubChem (CID 7184008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).