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

C15H16N2O2S — CID 135449207

IUPAC2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)c2ccc(C)c(C)c2)n1
InChIInChI=1S/C15H16N2O2S/c1-9-4-5-12(6-10(9)2)13(18)8-20-15-16-11(3)7-14(19)17-15/h4-7H,8H2,1-3H3,(H,16,17,19)
InChIKeyFODBYTVGHHDZRN-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.67
Rot. Bonds4

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

2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135449207) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135449207
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)c2ccc(C)c(C)c2)n1
InChIInChI=1S/C15H16N2O2S/c1-9-4-5-12(6-10(9)2)13(18)8-20-15-16-11(3)7-14(19)17-15/h4-7H,8H2,1-3H3,(H,16,17,19)
InChIKeyFODBYTVGHHDZRN-UHFFFAOYSA-N
XLogP2.67
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.67
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
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
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-[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-[(4-Amino-6-hydroxypyrimidin-2-yl)sulfanyl]-1-(4-fluoro-3-methylphenyl)ethanone
CID 135516103
2-{[2-(4-isopropylphenyl)-2-oxoethyl]thio}-6-methylpyrimidin-4(3H)-one
CID 135403568
2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-4-one
CID 135406278
6-Benzyl-5-ethyl-2-[(phenylcarbonylmethyl)thio]pyrimidin-4(3H)-one
CID 135869733

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135449207) is 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC(=O)c2ccc(C)c(C)c2)n1.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is FODBYTVGHHDZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-9-4-5-12(6-10(9)2)13(18)8-20-15-16-11(3)7-14(19)17-15/h4-7H,8H2,1-3H3,(H,16,17,19).
What are the key properties of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 288.37 g/mol, XLogP of 2.67, 4 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-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135449207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).