3-(5-bromo-2-chloropyridin-3-yl)-1-(4-methylphenyl)urea

• ChemBase ID: 86796
• Molecular Formular: C13H11BrClN3O
• Molecular Mass: 340.60294
• Monoisotopic Mass: 338.97740167
• SMILES: N(c1cc(cnc1Cl)Br)C(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(Nc1cc(Br)cnc1Cl)Nc1ccc(cc1)C
• InChI: InChI=1S/C13H11BrClN3O/c1-8-2-4-10(5-3-8)17-13(19)18-11-6-9(14)7-16-12(11)15/h2-7H,1H3,(H2,17,18,19)
• InChIKey: WDTPOFUEKIAZBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-2-chloropyridin-3-yl)-1-(4-methylphenyl)urea
• IUPAC Traditional name: 3-(5-bromo-2-chloropyridin-3-yl)-1-(4-methylphenyl)urea
• Synonyms: N-(5-bromo-2-chloro-3-pyridyl)-N'-(4-methylphenyl)urea

Database IDs

• MDL Number: MFCD01313528
• PubChem SID: 162073912
• PubChem CID: 2800281

CALCULATED PROPERTIES

• Acid pKa: 10.230053
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.007371
• LogD (pH = 7.4): 4.0067687
• Log P: 4.0073786
• Molar Refractivity: 82.426 cm^3
• Polarizability: 29.762276 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true