2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one

C12H11FN2O2S — CID 140898903

IUPAC2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(SCCc2ccc(F)cc2)[nH]1
InChIInChI=1S/C12H11FN2O2S/c13-9-3-1-8(2-4-9)5-6-18-12-14-10(16)7-11(17)15-12/h1-4,7H,5-6H2,(H2,14,15,16,17)
InChIKeyUZHSVYGXWKIZJW-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.95
Rot. Bonds4

About 2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one

2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 140898903) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID140898903
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(SCCc2ccc(F)cc2)[nH]1
InChIInChI=1S/C12H11FN2O2S/c13-9-3-1-8(2-4-9)5-6-18-12-14-10(16)7-11(17)15-12/h1-4,7H,5-6H2,(H2,14,15,16,17)
InChIKeyUZHSVYGXWKIZJW-UHFFFAOYSA-N
XLogP1.95
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Benzylsulfanyl)pyrimidin-4-ol
CID 241186
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402751
2-(Cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402780
4-(4-Amino-6-hydroxy-pyrimidin-2-ylsulfanylmethyl)-benzonitrile
CID 135427582
2-(Benzylthio)pyrimidine-4,6-diol
CID 774009
6-[(2,6-Difluorophenyl)methyl]-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402749
4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
CID 127045103
4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
CID 127045635
6-[(2,6-Difluorophenyl)methyl]-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402777
6-Benzyl-2-(butan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402792
6-Amino-2-[(4-tert-butylbenzyl)sulfanyl]-4-pyrimidinol
CID 135426471

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (CID 140898903) is 2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is O=c1cc(O)nc(SCCc2ccc(F)cc2)[nH]1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is UZHSVYGXWKIZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c13-9-3-1-8(2-4-9)5-6-18-12-14-10(16)7-11(17)15-12/h1-4,7H,5-6H2,(H2,14,15,16,17).
What are the key properties of 2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 266.30 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 140898903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).