2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C17H20N2O2S — CID 135406278

IUPAC2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCC(=O)c1c(C)cc(C)c(CSc2nc(C)cc(=O)[nH]2)c1C
InChIInChI=1S/C17H20N2O2S/c1-9-6-10(2)16(13(5)20)12(4)14(9)8-22-17-18-11(3)7-15(21)19-17/h6-7H,8H2,1-5H3,(H,18,19,21)
InChIKeyBQDXEFOCFJIGIA-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.50
Rot. Bonds4

About 2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135406278) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135406278
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCC(=O)c1c(C)cc(C)c(CSc2nc(C)cc(=O)[nH]2)c1C
InChIInChI=1S/C17H20N2O2S/c1-9-6-10(2)16(13(5)20)12(4)14(9)8-22-17-18-11(3)7-15(21)19-17/h6-7H,8H2,1-5H3,(H,18,19,21)
InChIKeyBQDXEFOCFJIGIA-UHFFFAOYSA-N
XLogP3.50
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.50
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
2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1H-pyrimidin-4-one
CID 135510807
2-[(4-Amino-6-hydroxypyrimidin-2-yl)sulfanyl]-1-(4-fluoro-3-methylphenyl)ethanone
CID 135516103
6-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-4-one
CID 135403568
1-(4-Ethylphenyl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]ethanone
CID 135433170
2-((4-Hydroxy-6-methylpyrimidin-2-yl)thio)-1-phenylethanone
CID 135412194
1-(3,4-Dimethyl-phenyl)-2-(5-ethyl-4-hydroxy-6-methyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 135442434
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135406278) is 2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is CC(=O)c1c(C)cc(C)c(CSc2nc(C)cc(=O)[nH]2)c1C.
What is the InChIKey of 2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is BQDXEFOCFJIGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-9-6-10(2)16(13(5)20)12(4)14(9)8-22-17-18-11(3)7-15(21)19-17/h6-7H,8H2,1-5H3,(H,18,19,21).
What are the key properties of 2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 316.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135406278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).