2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one

C17H13FN2O2S — CID 135510983

IUPAC2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one
SMILESO=c1cc(O)nc(SCc2ccccc2)n1-c1ccc(F)cc1
InChIInChI=1S/C17H13FN2O2S/c18-13-6-8-14(9-7-13)20-16(22)10-15(21)19-17(20)23-11-12-4-2-1-3-5-12/h1-10,21H,11H2
InChIKeyPCPGDGMIDASUIE-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.37
Rot. Bonds4

About 2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one

2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one (PubChem CID 135510983) has the molecular formula C17H13FN2O2S and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one
PubChem CID135510983
Molecular FormulaC17H13FN2O2S
Molecular Weight328.37 g/mol
Exact Mass328.07
IUPAC Name2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one
SMILESO=c1cc(O)nc(SCc2ccccc2)n1-c1ccc(F)cc1
InChIInChI=1S/C17H13FN2O2S/c18-13-6-8-14(9-7-13)20-16(22)10-15(21)19-17(20)23-11-12-4-2-1-3-5-12/h1-10,21H,11H2
InChIKeyPCPGDGMIDASUIE-UHFFFAOYSA-N
XLogP3.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzhydryl-2-[1-(4-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 137118905
2-ethylsulfanyl-6-hydroxy-3-phenylpyrimidin-4-one
CID 135402235
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one
CID 135402231
3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51365620
4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4011950
2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365616
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847
2-(4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 135408913
2-benzylsulfanyl-3-(3,4-difluorophenyl)quinazolin-4-one
CID 23878433
3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
CID 82017658
4-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45473526

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one (CID 135510983) is 2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one is O=c1cc(O)nc(SCc2ccccc2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one?
The InChIKey is PCPGDGMIDASUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2S/c18-13-6-8-14(9-7-13)20-16(22)10-15(21)19-17(20)23-11-12-4-2-1-3-5-12/h1-10,21H,11H2.
What are the key properties of 2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one?
2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one has a molecular weight of 328.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 135510983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).