5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one

C18H15ClN2O2S — CID 17019865

IUPAC5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2ccc(Cl)cc2)nc(O)c1Cc1ccccc1
InChIInChI=1S/C18H15ClN2O2S/c19-14-8-6-13(7-9-14)11-24-18-20-16(22)15(17(23)21-18)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,20,21,22,23)
InChIKeyQLCOPJMEIRNGIU-UHFFFAOYSA-N
MW358.85 g/mol
LogP4.01
Rot. Bonds5

About 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one

5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 17019865) has the molecular formula C18H15ClN2O2S and a molecular weight of 358.85 g/mol. Its IUPAC name is 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID17019865
Molecular FormulaC18H15ClN2O2S
Molecular Weight358.85 g/mol
Exact Mass358.05
IUPAC Name5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2ccc(Cl)cc2)nc(O)c1Cc1ccccc1
InChIInChI=1S/C18H15ClN2O2S/c19-14-8-6-13(7-9-14)11-24-18-20-16(22)15(17(23)21-18)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,20,21,22,23)
InChIKeyQLCOPJMEIRNGIU-UHFFFAOYSA-N
XLogP4.01
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 46707171
2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 3414179
2-benzylsulfanyl-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1H-pyrimidin-6-one
CID 135459452
5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 801753
5-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 40505903
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide
CID 135689194
2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17019871
2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 135450344
6-benzylsulfanyl-1-(4-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135526681
6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135498660
3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923073
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135456870

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (CID 17019865) is 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is O=c1[nH]c(SCc2ccc(Cl)cc2)nc(O)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is QLCOPJMEIRNGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S/c19-14-8-6-13(7-9-14)11-24-18-20-16(22)15(17(23)21-18)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,20,21,22,23).
What are the key properties of 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 358.85 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 17019865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).