1-[(2-chloro-6-fluorophenyl)amino]-3-(2,6-dichloropyridin-4-yl)urea

• ChemBase ID: 96645
• Molecular Formular: C12H8Cl3FN4O
• Molecular Mass: 349.5755232
• Monoisotopic Mass: 347.97477216
• SMILES: n1c(cc(cc1Cl)NC(=O)NNc1c(cccc1F)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)NNc1c(F)cccc1Cl
• InChI: InChI=1S/C12H8Cl3FN4O/c13-7-2-1-3-8(16)11(7)19-20-12(21)17-6-4-9(14)18-10(15)5-6/h1-5,19H,(H2,17,18,20,21)
• InChIKey: RBKQBVOIOSZHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-6-fluorophenyl)amino]-3-(2,6-dichloropyridin-4-yl)urea
• IUPAC Traditional name: 1-[(2-chloro-6-fluorophenyl)amino]-3-(2,6-dichloropyridin-4-yl)urea
• Synonyms: N1-(2,6-dichloro-4-pyridyl)-2-(2-chloro-6-fluorophenyl)hydrazine-1-carboxamide

Database IDs

• MDL Number: MFCD00207916
• PubChem SID: 162083294
• PubChem CID: 2781851

CALCULATED PROPERTIES

• Acid pKa: 11.539455
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.157131
• LogD (pH = 7.4): 4.157101
• Log P: 4.1571317
• Molar Refractivity: 83.8748 cm^3
• Polarizability: 30.023487 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true