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

C14H13FN2O3S — CID 135929202

IUPAC2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1F
InChIInChI=1S/C14H13FN2O3S/c1-8-5-13(19)17-14(16-8)21-7-11(18)9-3-4-12(20-2)10(15)6-9/h3-6H,7H2,1-2H3,(H,16,17,19)
InChIKeySVENXUVNQQHPSC-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.20
Rot. Bonds5

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

2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135929202) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135929202
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1F
InChIInChI=1S/C14H13FN2O3S/c1-8-5-13(19)17-14(16-8)21-7-11(18)9-3-4-12(20-2)10(15)6-9/h3-6H,7H2,1-2H3,(H,16,17,19)
InChIKeySVENXUVNQQHPSC-UHFFFAOYSA-N
XLogP2.20
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135929207
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135887538
1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 43220185
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7545952
2-(4-chlorophenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220181
2-(2,4-dimethylphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220191
2-chloro-4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide
CID 135566938
2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135924675
N-(3-bromo-4-methoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135455797
1-(3-fluoro-4-methoxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7680307
1-(3-fluoro-4-methoxyphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
CID 106923949
1-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7550586

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135929202) is 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is COc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1F.
What is the InChIKey of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is SVENXUVNQQHPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-8-5-13(19)17-14(16-8)21-7-11(18)9-3-4-12(20-2)10(15)6-9/h3-6H,7H2,1-2H3,(H,16,17,19).
What are the key properties of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 308.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135929202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).