1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone

C13H11FN2O2S — CID 43220185

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
SMILESCOc1ccc(C(=O)CSc2ncccn2)cc1F
InChIInChI=1S/C13H11FN2O2S/c1-18-12-4-3-9(7-10(12)14)11(17)8-19-13-15-5-2-6-16-13/h2-7H,8H2,1H3
InChIKeyAXNKBJRTCUEXDU-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.60
Rot. Bonds5

About 1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone

1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 43220185) has the molecular formula C13H11FN2O2S and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
PubChem CID43220185
Molecular FormulaC13H11FN2O2S
Molecular Weight278.31 g/mol
Exact Mass278.05
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
SMILESCOc1ccc(C(=O)CSc2ncccn2)cc1F
InChIInChI=1S/C13H11FN2O2S/c1-18-12-4-3-9(7-10(12)14)11(17)8-19-13-15-5-2-6-16-13/h2-7H,8H2,1H3
InChIKeyAXNKBJRTCUEXDU-UHFFFAOYSA-N
XLogP2.60
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 43222130
1-(3-fluoro-4-methoxyphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
CID 106923949
2-(4-chlorophenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220181
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7545952
1-(3-fluoro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7550586
2-(2,4-dimethylphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220191
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135929202
1-(3-fluoro-4-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 18099148
1-(3-fluoro-4-methoxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7680307
1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43220189
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
2-butan-2-ylsulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220186

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone (CID 43220185) is 1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone is COc1ccc(C(=O)CSc2ncccn2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is AXNKBJRTCUEXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2S/c1-18-12-4-3-9(7-10(12)14)11(17)8-19-13-15-5-2-6-16-13/h2-7H,8H2,1H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone?
1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 278.31 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 43220185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).