6-(2,6-dichlorophenyl)-2-methanesulfonyl-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one

• ChemBase ID: 167133
• Molecular Formular: C15H11Cl2N3O3S
• Molecular Mass: 384.23714
• Monoisotopic Mass: 382.98981759
• SMILES: c1(ncc2c(n1)n(c(=O)c(c2)c1c(cccc1Cl)Cl)C)S(=O)(=O)C
• Canonical SMILES: Clc1cccc(c1c1cc2cnc(nc2n(c1=O)C)S(=O)(=O)C)Cl
• InChI: InChI=1S/C15H11Cl2N3O3S/c1-20-13-8(7-18-15(19-13)24(2,22)23)6-9(14(20)21)12-10(16)4-3-5-11(12)17/h3-7H,1-2H3
• InChIKey: BADVXFUKYQHVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,6-dichlorophenyl)-2-methanesulfonyl-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
• IUPAC Traditional name: 6-(2,6-dichlorophenyl)-2-methanesulfonyl-8-methylpyrido[2,3-d]pyrimidin-7-one
• Synonyms: 6-(2,6-Dichlorophenyl)-8-methyl-2-(methylsulfonyl)pyrido[2,3-d]pyrimidin-7(8H)-one; 6-(2,6-Dichlorophenyl)-8-methyl-2-methylsulfonyl-8H-pyrido[2,3-d]pyrimidin-7-one

Database IDs

• CAS Number: 185039-48-9
• PubChem SID: 162261266
• PubChem CID: 10596157

CALCULATED PROPERTIES

• Acid pKa: 19.070429
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5274272
• LogD (pH = 7.4): 2.5274272
• Log P: 2.5274272
• Molar Refractivity: 93.3842 cm^3
• Polarizability: 35.76065 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Light-Yellow Solid

DETAILS

Toronto Research Chemicals - D435730

An intermediate in the preparation of antitumor agents and tyrosine kinase inhibitors

REFERENCES

• Klutchko, S., et al.: J. Med. Chem., 41, 3276 (1998)
• Vu, C., et al.: Bioorg. Med. Chem. Lett., 13, 3071 (1998)
• Veach, D., et al.: Nuc. Med. Biol., 32, 313 (1998)