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

• ChemBase ID: 84393
• Molecular Formular: C10H13Cl2N3O
• Molecular Mass: 262.13572
• Monoisotopic Mass: 261.04356741
• SMILES: n1c(cc(cc1Cl)NC(=O)NC(C)(C)C)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)NC(C)(C)C
• InChI: InChI=1S/C10H13Cl2N3O/c1-10(2,3)15-9(16)13-6-4-7(11)14-8(12)5-6/h4-5H,1-3H3,(H2,13,14,15,16)
• InChIKey: AWTISXLCFXPEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00125139
• PubChem SID: 162071509
• PubChem CID: 2782032

CALCULATED PROPERTIES

• Acid pKa: 12.525439
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5858176
• LogD (pH = 7.4): 2.5858145
• Log P: 2.5858176
• Molar Refractivity: 67.8753 cm^3
• Polarizability: 24.925436 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant