2-chloro-N-[2-(cyclopropylamino)-4-methylpyridin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 164166
• Molecular Formular: C15H15ClN4O
• Molecular Mass: 302.7588
• Monoisotopic Mass: 302.0934388
• SMILES: c1cnc(c(c1C)NC(=O)c1c(nccc1)Cl)NC1CC1
• Canonical SMILES: Cc1ccnc(c1NC(=O)c1cccnc1Cl)NC1CC1
• InChI: InChI=1S/C15H15ClN4O/c1-9-6-8-18-14(19-10-4-5-10)12(9)20-15(21)11-3-2-7-17-13(11)16/h2-3,6-8,10H,4-5H2,1H3,(H,18,19)(H,20,21)
• InChIKey: YWDLIQIGEUFYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(cyclopropylamino)-4-methylpyridin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-[2-(cyclopropylamino)-4-methylpyridin-3-yl]pyridine-3-carboxamide
• Synonyms: 2-Chloro-N-[2-(cyclopropylamino)-4-methyl-3-pyridinyl]-3-pyridinecarboxamide

Database IDs

• CAS Number: 284686-19-7
• PubChem SID: 162258301
• PubChem CID: 10662165

CALCULATED PROPERTIES

• Acid pKa: 10.542071
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3740015
• LogD (pH = 7.4): 2.2005465
• Log P: 2.5002291
• Molar Refractivity: 85.9035 cm^3
• Polarizability: 30.812298 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Dark Brown Solid

DETAILS

Toronto Research Chemicals - C365165

Intermediate in the preparation of Nevirapine metabolites.