2-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one

C17H13FN2OS — CID 135403416

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(SCc2ccccc2F)[nH]1
InChIInChI=1S/C17H13FN2OS/c18-14-9-5-4-8-13(14)11-22-17-19-15(10-16(21)20-17)12-6-2-1-3-7-12/h1-10H,11H2,(H,19,20,21)
InChIKeyIMKTYBPYNBZLAJ-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.87
Rot. Bonds4

About 2-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one

2-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one (PubChem CID 135403416) has the molecular formula C17H13FN2OS and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
PubChem CID135403416
Molecular FormulaC17H13FN2OS
Molecular Weight312.37 g/mol
Exact Mass312.07
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(SCc2ccccc2F)[nH]1
InChIInChI=1S/C17H13FN2OS/c18-14-9-5-4-8-13(14)11-22-17-19-15(10-16(21)20-17)12-6-2-1-3-7-12/h1-10H,11H2,(H,19,20,21)
InChIKeyIMKTYBPYNBZLAJ-UHFFFAOYSA-N
XLogP3.87
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135401050
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
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
6-[1-(2,6-Difluorophenyl)ethyl]-5-methyl-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402741
2-(Butan-2-ylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402742
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
6-Benzyl-5-methyl-2-(3-methylbenzylthio)pyrimidin-4(3H)-one
CID 135924223
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741
6-Benzyl-5-methyl-2-(2-methylbenzylthio)pyrimidin-4(3H)-one
CID 136086743

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one (CID 135403416) is 2-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one is O=c1cc(-c2ccccc2)nc(SCc2ccccc2F)[nH]1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is IMKTYBPYNBZLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2OS/c18-14-9-5-4-8-13(14)11-22-17-19-15(10-16(21)20-17)12-6-2-1-3-7-12/h1-10H,11H2,(H,19,20,21).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
2-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 312.37 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135403416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).