3-benzhydryl-2-benzylsulfanyl-6-methylpyrimidin-4-one

C25H22N2OS — CID 7748571

IUPAC3-benzhydryl-2-benzylsulfanyl-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(C(c2ccccc2)c2ccccc2)c(SCc2ccccc2)n1
InChIInChI=1S/C25H22N2OS/c1-19-17-23(28)27(25(26-19)29-18-20-11-5-2-6-12-20)24(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17,24H,18H2,1H3
InChIKeyORAVEQXMKMOCTC-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.48
Rot. Bonds6

About 3-benzhydryl-2-benzylsulfanyl-6-methylpyrimidin-4-one

3-benzhydryl-2-benzylsulfanyl-6-methylpyrimidin-4-one (PubChem CID 7748571) has the molecular formula C25H22N2OS and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-benzhydryl-2-benzylsulfanyl-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-benzhydryl-2-benzylsulfanyl-6-methylpyrimidin-4-one
PubChem CID7748571
Molecular FormulaC25H22N2OS
Molecular Weight398.53 g/mol
Exact Mass398.15
IUPAC Name3-benzhydryl-2-benzylsulfanyl-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(C(c2ccccc2)c2ccccc2)c(SCc2ccccc2)n1
InChIInChI=1S/C25H22N2OS/c1-19-17-23(28)27(25(26-19)29-18-20-11-5-2-6-12-20)24(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17,24H,18H2,1H3
InChIKeyORAVEQXMKMOCTC-UHFFFAOYSA-N
XLogP5.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzhydryl-6-methyl-2-methylsulfanylpyrimidin-4-one
CID 7748132
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
2-benzylsulfanyl-6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one
CID 7748620
2-(2-benzylsulfanyl-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 7748580
5-benzylsulfanyl-7-methyl-3-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 155810783
2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid
CID 107555108
2-[4-methyl-6-oxo-2-(2-phenylethylsulfanyl)pyrimidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7748800
3-(2-amino-2-phenylethyl)-2,6-dimethylpyrimidin-4-one
CID 63768475
4-benzylsulfanyl-N-ethyl-6-methylpyrimidin-2-amine
CID 80884832
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid
CID 70198672
N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 25286537

Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-2-benzylsulfanyl-6-methylpyrimidin-4-one?
The IUPAC name of 3-benzhydryl-2-benzylsulfanyl-6-methylpyrimidin-4-one (CID 7748571) is 3-benzhydryl-2-benzylsulfanyl-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-benzhydryl-2-benzylsulfanyl-6-methylpyrimidin-4-one?
The canonical SMILES for 3-benzhydryl-2-benzylsulfanyl-6-methylpyrimidin-4-one is Cc1cc(=O)n(C(c2ccccc2)c2ccccc2)c(SCc2ccccc2)n1.
What is the InChIKey of 3-benzhydryl-2-benzylsulfanyl-6-methylpyrimidin-4-one?
The InChIKey is ORAVEQXMKMOCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2OS/c1-19-17-23(28)27(25(26-19)29-18-20-11-5-2-6-12-20)24(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17,24H,18H2,1H3.
What are the key properties of 3-benzhydryl-2-benzylsulfanyl-6-methylpyrimidin-4-one?
3-benzhydryl-2-benzylsulfanyl-6-methylpyrimidin-4-one has a molecular weight of 398.53 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-2-benzylsulfanyl-6-methylpyrimidin-4-one is sourced from PubChem (CID 7748571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).