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

• ChemBase ID: 86795
• Molecular Formular: C12H8BrCl2N3O
• Molecular Mass: 361.02142
• Monoisotopic Mass: 358.92277925
• SMILES: N(c1cc(cnc1Cl)Br)C(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1cc(Br)cnc1Cl)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C12H8BrCl2N3O/c13-7-5-10(11(15)16-6-7)18-12(19)17-9-3-1-8(14)2-4-9/h1-6H,(H2,17,18,19)
• InChIKey: QCGKNVLTMZSQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01313526
• PubChem SID: 162073911
• PubChem CID: 2800276

CALCULATED PROPERTIES

• Acid pKa: 10.224578
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.097994
• LogD (pH = 7.4): 4.0973845
• Log P: 4.098002
• Molar Refractivity: 82.1896 cm^3
• Polarizability: 29.98261 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true