3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one

C19H18N2OS — CID 7748253

IUPAC3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one
SMILESCSc1nc(-c2ccccc2)cc(=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C19H18N2OS/c1-14-8-10-15(11-9-14)13-21-18(22)12-17(20-19(21)23-2)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyWUHUADLJGKQYNT-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.99
Rot. Bonds4

About 3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one

3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one (PubChem CID 7748253) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one
PubChem CID7748253
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one
SMILESCSc1nc(-c2ccccc2)cc(=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C19H18N2OS/c1-14-8-10-15(11-9-14)13-21-18(22)12-17(20-19(21)23-2)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyWUHUADLJGKQYNT-UHFFFAOYSA-N
XLogP3.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methylphenyl)methyl]-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one
CID 7748815
3-[(2-chloro-6-fluorophenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one
CID 7748257
6-(4-methylphenyl)-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one
CID 132531741
2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one
CID 7748642
3-[(2,6-dichlorophenyl)methyl]-2-methyl-6-phenylpyrimidin-4-one
CID 7747856
2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 5122601
3-methyl-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one
CID 7748818
2-(4-methylphenyl)-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 17036011
6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one
CID 10449864
3-methyl-6-phenyl-2-phenylsulfanylpyrimidin-4-one
CID 162675252
2-methylsulfanyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 2033843
2-[6-oxo-4-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-1-yl]acetamide
CID 7748819

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one (CID 7748253) is 3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one is CSc1nc(-c2ccccc2)cc(=O)n1Cc1ccc(C)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one?
The InChIKey is WUHUADLJGKQYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-14-8-10-15(11-9-14)13-21-18(22)12-17(20-19(21)23-2)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one?
3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one has a molecular weight of 322.43 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one is sourced from PubChem (CID 7748253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).