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

• ChemBase ID: 84392
• Molecular Formular: C9H11Cl2N3O
• Molecular Mass: 248.10914
• Monoisotopic Mass: 247.02791735
• SMILES: n1c(cc(cc1Cl)NC(=O)NC(C)C)Cl
• Canonical SMILES: CC(NC(=O)Nc1cc(Cl)nc(c1)Cl)C
• InChI: InChI=1S/C9H11Cl2N3O/c1-5(2)12-9(15)13-6-3-7(10)14-8(11)4-6/h3-5H,1-2H3,(H2,12,13,14,15)
• InChIKey: AQXCXRGGBRZGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichloropyridin-4-yl)-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-(2,6-dichloropyridin-4-yl)-3-isopropylurea
• Synonyms: N-(2,6-Dichloropyridin-4-yl)-N'-isopropylurea

Database IDs

• MDL Number: MFCD00125138
• PubChem SID: 162071508
• PubChem CID: 2782030

CALCULATED PROPERTIES

• Acid pKa: 12.542257
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3052409
• LogD (pH = 7.4): 2.305238
• Log P: 2.3052409
• Molar Refractivity: 63.2371 cm^3
• Polarizability: 23.101728 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful