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

C14H13FN2O2S — CID 135510807

IUPAC2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)c2ccc(F)c(C)c2)n1
InChIInChI=1S/C14H13FN2O2S/c1-8-5-10(3-4-11(8)15)12(18)7-20-14-16-9(2)6-13(19)17-14/h3-6H,7H2,1-2H3,(H,16,17,19)
InChIKeyRJRJMZICEMMFAZ-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.50
Rot. Bonds4

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

2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135510807) has the molecular formula C14H13FN2O2S and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135510807
Molecular FormulaC14H13FN2O2S
Molecular Weight292.34 g/mol
Exact Mass292.07
IUPAC Name2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)c2ccc(F)c(C)c2)n1
InChIInChI=1S/C14H13FN2O2S/c1-8-5-10(3-4-11(8)15)12(18)7-20-14-16-9(2)6-13(19)17-14/h3-6H,7H2,1-2H3,(H,16,17,19)
InChIKeyRJRJMZICEMMFAZ-UHFFFAOYSA-N
XLogP2.50
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.50
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-[(4-Amino-6-hydroxypyrimidin-2-yl)sulfanyl]-1-(4-fluoro-3-methylphenyl)ethanone
CID 135516103
5-Allyl-6-hydroxy-2-(2-oxo-2-phenyl-ethylsulfanyl)-3H-pyrimidin-4-one
CID 603005
6-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-4-one
CID 135403568
2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-4-one
CID 135406278
4-benzyl-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135869732
6-Benzyl-5-ethyl-2-[(phenylcarbonylmethyl)thio]pyrimidin-4(3H)-one
CID 135869733
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135510807) is 2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC(=O)c2ccc(F)c(C)c2)n1.
What is the InChIKey of 2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is RJRJMZICEMMFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-8-5-10(3-4-11(8)15)12(18)7-20-14-16-9(2)6-13(19)17-14/h3-6H,7H2,1-2H3,(H,16,17,19).
What are the key properties of 2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 292.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135510807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).