3-(2,6-dichloropyridin-4-yl)-1-phenylurea

• ChemBase ID: 84404
• Molecular Formular: C12H9Cl2N3O
• Molecular Mass: 282.12536
• Monoisotopic Mass: 281.01226728
• SMILES: n1c(cc(cc1Cl)NC(=O)Nc1ccccc1)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)Nc1ccccc1
• InChI: InChI=1S/C12H9Cl2N3O/c13-10-6-9(7-11(14)17-10)16-12(18)15-8-4-2-1-3-5-8/h1-7H,(H2,15,16,17,18)
• InChIKey: YXYLVRQKBVURJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichloropyridin-4-yl)-1-phenylurea
• IUPAC Traditional name: 3-(2,6-dichloropyridin-4-yl)-1-phenylurea
• Synonyms: N-(2,6-dichloro-4-pyridyl)-N'-phenylurea

Database IDs

• MDL Number: MFCD00125188
• PubChem SID: 162071520
• PubChem CID: 2782050

CALCULATED PROPERTIES

• Acid pKa: 11.050057
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5494254
• LogD (pH = 7.4): 3.549334
• Log P: 3.5494266
• Molar Refractivity: 75.6281 cm^3
• Polarizability: 27.107756 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true