1,3-bis(2,6-dichloropyridin-4-yl)urea

• ChemBase ID: 84353
• Molecular Formular: C11H6Cl4N4O
• Molecular Mass: 352.00354
• Monoisotopic Mass: 349.92957155
• SMILES: n1c(cc(cc1Cl)NC(=O)Nc1cc(nc(c1)Cl)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C11H6Cl4N4O/c12-7-1-5(2-8(13)18-7)16-11(20)17-6-3-9(14)19-10(15)4-6/h1-4H,(H2,16,17,18,19,20)
• InChIKey: CXZBNIOTQJQAPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00125101
• PubChem SID: 162071469
• PubChem CID: 2781943

CALCULATED PROPERTIES

• Acid pKa: 10.825467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9801958
• LogD (pH = 7.4): 3.980043
• Log P: 3.9801977
• Molar Refractivity: 85.2034 cm^3
• Polarizability: 30.289028 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true