2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one

C17H20N2O2S — CID 135442434

IUPAC2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(SCC(=O)c2ccc(C)c(C)c2)[nH]c1=O
InChIInChI=1S/C17H20N2O2S/c1-5-14-12(4)18-17(19-16(14)21)22-9-15(20)13-7-6-10(2)11(3)8-13/h6-8H,5,9H2,1-4H3,(H,18,19,21)
InChIKeyYYXQQJFDAGJJER-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.23
Rot. Bonds5

About 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one

2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135442434) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135442434
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(SCC(=O)c2ccc(C)c(C)c2)[nH]c1=O
InChIInChI=1S/C17H20N2O2S/c1-5-14-12(4)18-17(19-16(14)21)22-9-15(20)13-7-6-10(2)11(3)8-13/h6-8H,5,9H2,1-4H3,(H,18,19,21)
InChIKeyYYXQQJFDAGJJER-UHFFFAOYSA-N
XLogP3.23
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.23
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
4-(cyclohexylmethyl)-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955953
2-(Butan-2-ylsulfanyl)-5-methyl-6-[(3-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402822
5-methyl-4-(1-naphthylmethyl)-2-[2-oxo-2-(p-tolyl)ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135446848
2-[2-(4-fluorophenyl)-2-oxo-ethyl]sulfanyl-5-methyl-4-(1-naphthylmethyl)-1H-pyrimidin-6-one
CID 135446851
5-ethyl-4-(1-naphthylmethyl)-2-[2-oxo-2-(p-tolyl)ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135446855
5-ethyl-2-[2-(4-fluorophenyl)-2-oxo-ethyl]sulfanyl-4-(1-naphthylmethyl)-1H-pyrimidin-6-one
CID 135446857
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-acetonylsulfanyl-5-isopropyl-4-(1-naphthylmethyl)-1H-pyrimidin-6-one
CID 135446862

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one (CID 135442434) is 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one is CCc1c(C)nc(SCC(=O)c2ccc(C)c(C)c2)[nH]c1=O.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is YYXQQJFDAGJJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-5-14-12(4)18-17(19-16(14)21)22-9-15(20)13-7-6-10(2)11(3)8-13/h6-8H,5,9H2,1-4H3,(H,18,19,21).
What are the key properties of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one?
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 316.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135442434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).