5-benzhydryl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one

C18H16N2O2S — CID 2836567

IUPAC5-benzhydryl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(C(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C18H16N2O2S/c1-23-18-19-16(21)15(17(22)20-18)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3,(H2,19,20,21,22)
InChIKeyJNHRNQWQAOURLA-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.38
Rot. Bonds4

About 5-benzhydryl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one

5-benzhydryl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 2836567) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 5-benzhydryl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzhydryl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID2836567
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name5-benzhydryl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(C(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C18H16N2O2S/c1-23-18-19-16(21)15(17(22)20-18)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3,(H2,19,20,21,22)
InChIKeyJNHRNQWQAOURLA-UHFFFAOYSA-N
XLogP3.38
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-6-hydroxy-2-[(2-oxo-2-phenylethyl)sulfanyl]pyrimidin-4(3H)-one
CID 1911549
2-benzylsulfanyl-4-(cyclohexylmethyl)-5-isopropyl-1H-pyrimidin-6-one
CID 135955975
2-Benzylsulfanyl-6-hydroxy-5-isopropyl-3H-pyrimidin-4-one
CID 646640
5-benzyl-2-(ethylsulfanyl)-6-hydroxypyrimidin-4(3H)-one
CID 780368
5-Benzyl-2-(isopropylthio)-4,6-pyrimidinediol
CID 801753
2-(benzylthio)-5-sec-butyl-6-hydroxy-4(3H)-pyrimidinone
CID 2843981
5,5'-(Phenylmethylene)bis[2-(methylthio)-4,6-pyrimidinediol]
CID 2928718
6-amino-2-(benzylthio)-5-phenyl-4(3H)-pyrimidinone
CID 135414689
5-Benzyl-2-isobutylsulfanyl-6-methyl-3H-pyrimidin-4-one
CID 135430081
5-(4-fluorophenyl)-4-hydroxy-2-(methylsulfanyl)-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one
CID 135439631
N-hydroxy-6-(3,4-dihydro-4-oxo-6-(1,1-diphenylmethyl)-2-pyrimidinylthio)hexanamide
CID 135541971
2-benzylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
CID 135955698

Frequently Asked Questions

What is the IUPAC name of 5-benzhydryl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-benzhydryl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (CID 2836567) is 5-benzhydryl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzhydryl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzhydryl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(O)c(C(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzhydryl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is JNHRNQWQAOURLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-23-18-19-16(21)15(17(22)20-18)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3,(H2,19,20,21,22).
What are the key properties of 5-benzhydryl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
5-benzhydryl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 324.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzhydryl-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 2836567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).