2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one

C18H15FN2O2S — CID 46707171

IUPAC2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2ccccc2)nc(O)c1Cc1ccc(F)cc1
InChIInChI=1S/C18H15FN2O2S/c19-14-8-6-12(7-9-14)10-15-16(22)20-18(21-17(15)23)24-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,20,21,22,23)
InChIKeyDOEHTZHDNWISQN-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.50
Rot. Bonds5

About 2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one

2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 46707171) has the molecular formula C18H15FN2O2S and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID46707171
Molecular FormulaC18H15FN2O2S
Molecular Weight342.40 g/mol
Exact Mass342.08
IUPAC Name2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2ccccc2)nc(O)c1Cc1ccc(F)cc1
InChIInChI=1S/C18H15FN2O2S/c19-14-8-6-12(7-9-14)10-15-16(22)20-18(21-17(15)23)24-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,20,21,22,23)
InChIKeyDOEHTZHDNWISQN-UHFFFAOYSA-N
XLogP3.50
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one (CID 46707171) is 2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one is O=c1[nH]c(SCc2ccccc2)nc(O)c1Cc1ccc(F)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is DOEHTZHDNWISQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2S/c19-14-8-6-12(7-9-14)10-15-16(22)20-18(21-17(15)23)24-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,20,21,22,23).
What are the key properties of 2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 342.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 46707171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).