N-[5-bromo-2-(cyclopropylamino)-4-methylpyridin-3-yl]-2-chloropyridine-3-carboxamide

• ChemBase ID: 162680
• Molecular Formular: C15H14BrClN4O
• Molecular Mass: 381.65486
• Monoisotopic Mass: 380.00395077
• SMILES: c1(cnc(c(c1C)NC(=O)c1c(nccc1)Cl)NC1CC1)Br
• Canonical SMILES: O=C(c1cccnc1Cl)Nc1c(ncc(c1C)Br)NC1CC1
• InChI: InChI=1S/C15H14BrClN4O/c1-8-11(16)7-19-14(20-9-4-5-9)12(8)21-15(22)10-3-2-6-18-13(10)17/h2-3,6-7,9H,4-5H2,1H3,(H,19,20)(H,21,22)
• InChIKey: GMTLDWLAZXKJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-bromo-2-(cyclopropylamino)-4-methylpyridin-3-yl]-2-chloropyridine-3-carboxamide
• IUPAC Traditional name: N-[5-bromo-2-(cyclopropylamino)-4-methylpyridin-3-yl]-2-chloropyridine-3-carboxamide
• Synonyms: N-[5-Bromo-2-(cyclopropylamino)-4-methyl-3-pyridinyl]-2-chloro-3-pyridinecarboxamide

Database IDs

• CAS Number: 284686-20-0
• PubChem SID: 162256815
• PubChem CID: 10643582

CALCULATED PROPERTIES

• Acid pKa: 9.756428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.089665
• LogD (pH = 7.4): 3.2371738
• Log P: 3.268982
• Molar Refractivity: 93.5263 cm^3
• Polarizability: 33.68327 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 - B682770

Intermediate in the preparation of Nevirapine metabolites.