3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one

C22H22N2O2S — CID 7207154

IUPAC3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one
SMILESCc1ccccc1Cc1c(C)nc(SCC(=O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C22H22N2O2S/c1-15-9-7-8-12-18(15)13-19-16(2)23-22(24(3)21(19)26)27-14-20(25)17-10-5-4-6-11-17/h4-12H,13-14H2,1-3H3
InChIKeyBSTLGBRZTGKDQR-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.96
Rot. Bonds6

About 3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one

3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one (PubChem CID 7207154) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one
PubChem CID7207154
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one
SMILESCc1ccccc1Cc1c(C)nc(SCC(=O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C22H22N2O2S/c1-15-9-7-8-12-18(15)13-19-16(2)23-22(24(3)21(19)26)27-14-20(25)17-10-5-4-6-11-17/h4-12H,13-14H2,1-3H3
InChIKeyBSTLGBRZTGKDQR-UHFFFAOYSA-N
XLogP3.96
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1,4-dimethyl-5-[(2-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 42739658
3,6-dimethyl-5-[(4-methylphenyl)methyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-one
CID 7231989
methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate
CID 7413329
4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid
CID 42737916
N-(4-fluorophenyl)-2-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42739282
4-amino-6-methyl-3-phenacylsulfanyl-1,2,4-triazin-5-one
CID 15505703
N-[2-(2,4-dichlorophenyl)ethyl]-2-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42739275
5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738588
N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 4266584
benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate
CID 7419099
5-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)pentanamide
CID 42739545
N-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42739296

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one?
The IUPAC name of 3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one (CID 7207154) is 3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one.
What is the SMILES notation for 3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one?
The canonical SMILES for 3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one is Cc1ccccc1Cc1c(C)nc(SCC(=O)c2ccccc2)n(C)c1=O.
What is the InChIKey of 3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one?
The InChIKey is BSTLGBRZTGKDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-15-9-7-8-12-18(15)13-19-16(2)23-22(24(3)21(19)26)27-14-20(25)17-10-5-4-6-11-17/h4-12H,13-14H2,1-3H3.
What are the key properties of 3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one?
3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one has a molecular weight of 378.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one is sourced from PubChem (CID 7207154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).