2-[(4-methylphenyl)sulfanyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 85335
• Molecular Formular: C16H12N2O2S
• Molecular Mass: 296.34368
• Monoisotopic Mass: 296.06194863
• SMILES: n12c(nc(c(c1=O)C=O)Sc1ccc(cc1)C)cccc2
• Canonical SMILES: O=Cc1c(Sc2ccc(cc2)C)nc2n(c1=O)cccc2
• InChI: InChI=1S/C16H12N2O2S/c1-11-5-7-12(8-6-11)21-15-13(10-19)16(20)18-9-3-2-4-14(18)17-15/h2-10H,1H3
• InChIKey: GYKYZYWLXBRKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)sulfanyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 2-[(4-methylphenyl)sulfanyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• Synonyms: 2-[(4-methylphenyl)thio]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxaldehyde; 4-Oxo-2-p-tolylsulfanyl-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

Database IDs

• MDL Number: MFCD00858113
• PubChem SID: 162072451
• PubChem CID: 693097

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.894503
• LogD (pH = 7.4): 2.894503
• Log P: 2.894503
• Molar Refractivity: 95.1009 cm^3
• Polarizability: 31.548868 Å^3
• Polar Surface Area: 49.74 Å^2

PROPERTIES

Product Information

• Purity: 95%