2-benzylsulfanyl-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1H-pyrimidin-6-one

C19H17ClN2O2S — CID 135459452

IUPAC2-benzylsulfanyl-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c1CCO
InChIInChI=1S/C19H17ClN2O2S/c20-15-8-6-14(7-9-15)17-16(10-11-23)18(24)22-19(21-17)25-12-13-4-2-1-3-5-13/h1-9,23H,10-12H2,(H,21,22,24)
InChIKeyWLNFPDLBVDPYJU-UHFFFAOYSA-N
MW372.88 g/mol
LogP3.92
Rot. Bonds6

About 2-benzylsulfanyl-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1H-pyrimidin-6-one

2-benzylsulfanyl-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1H-pyrimidin-6-one (PubChem CID 135459452) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1H-pyrimidin-6-one
PubChem CID135459452
Molecular FormulaC19H17ClN2O2S
Molecular Weight372.88 g/mol
Exact Mass372.07
IUPAC Name2-benzylsulfanyl-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c1CCO
InChIInChI=1S/C19H17ClN2O2S/c20-15-8-6-14(7-9-15)17-16(10-11-23)18(24)22-19(21-17)25-12-13-4-2-1-3-5-13/h1-9,23H,10-12H2,(H,21,22,24)
InChIKeyWLNFPDLBVDPYJU-UHFFFAOYSA-N
XLogP3.92
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 17019865
2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 3414179
4-[2-benzylsulfanyl-4-(4-chlorophenyl)-1H-imidazol-5-yl]benzenesulfonamide
CID 18463799
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide
CID 135689194
4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 145023561
2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 46707171
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
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide
CID 135732280
2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
CID 135403428
2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 162676807

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-benzylsulfanyl-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1H-pyrimidin-6-one (CID 135459452) is 2-benzylsulfanyl-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzylsulfanyl-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1H-pyrimidin-6-one is O=c1[nH]c(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c1CCO.
What is the InChIKey of 2-benzylsulfanyl-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1H-pyrimidin-6-one?
The InChIKey is WLNFPDLBVDPYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/c20-15-8-6-14(7-9-15)17-16(10-11-23)18(24)22-19(21-17)25-12-13-4-2-1-3-5-13/h1-9,23H,10-12H2,(H,21,22,24).
What are the key properties of 2-benzylsulfanyl-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1H-pyrimidin-6-one?
2-benzylsulfanyl-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1H-pyrimidin-6-one has a molecular weight of 372.88 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135459452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).