1-(2,3-dimethylphenyl)-5,7-dimethyl-2-sulfanyl-1H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 58638
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: c1c(nc2c(c1C)c(=O)nc(n2c1cccc(c1C)C)S)C
• Canonical SMILES: Cc1cc(C)c2c(n1)n(c(nc2=O)S)c1cccc(c1C)C
• InChI: InChI=1S/C17H17N3OS/c1-9-6-5-7-13(12(9)4)20-15-14(16(21)19-17(20)22)10(2)8-11(3)18-15/h5-8H,1-4H3,(H,19,21,22)
• InChIKey: XLQAFQIWUJOMKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylphenyl)-5,7-dimethyl-2-sulfanyl-1H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(2,3-dimethylphenyl)-5,7-dimethyl-2-sulfanylpyrido[2,3-d]pyrimidin-4-one
• Synonyms: 1-(2,3-Dimethylphenyl)-2-mercapto-5,7-dimethylpyrido[2,3-d]pyrimidin-4(1H)-one

Database IDs

• MDL Number: MFCD08555683
• PubChem SID: 162063401
• PubChem CID: 19614095

CALCULATED PROPERTIES

• Acid pKa: 6.0978656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.239335
• LogD (pH = 7.4): 3.4165225
• Log P: 4.255833
• Molar Refractivity: 91.2856 cm^3
• Polarizability: 34.020092 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false