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

C13H12FN3O2S — CID 135516103

IUPAC4-amino-2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)ccc1F
InChIInChI=1S/C13H12FN3O2S/c1-7-4-8(2-3-9(7)14)10(18)6-20-13-16-11(15)5-12(19)17-13/h2-5H,6H2,1H3,(H3,15,16,17,19)
InChIKeyFVGCUAPLWKULTE-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.77
Rot. Bonds4

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

4-amino-2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135516103) has the molecular formula C13H12FN3O2S and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-amino-2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135516103
Molecular FormulaC13H12FN3O2S
Molecular Weight293.32 g/mol
Exact Mass293.06
IUPAC Name4-amino-2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)ccc1F
InChIInChI=1S/C13H12FN3O2S/c1-7-4-8(2-3-9(7)14)10(18)6-20-13-16-11(15)5-12(19)17-13/h2-5H,6H2,1H3,(H3,15,16,17,19)
InChIKeyFVGCUAPLWKULTE-UHFFFAOYSA-N
XLogP1.77
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
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
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
1-(3,4-Dimethylphenyl)-2-[(4-hydroxy-6-methyl-2-pyrimidinyl)sulfanyl]ethanone
CID 135449207
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135949005

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135516103) is 4-amino-2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is Cc1cc(C(=O)CSc2nc(N)cc(=O)[nH]2)ccc1F.
What is the InChIKey of 4-amino-2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is FVGCUAPLWKULTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S/c1-7-4-8(2-3-9(7)14)10(18)6-20-13-16-11(15)5-12(19)17-13/h2-5H,6H2,1H3,(H3,15,16,17,19).
What are the key properties of 4-amino-2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 293.32 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135516103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).