3-(2,6-dichloro-4-methylpyridine-3-carbonyl)-1-(morpholin-4-yl)urea

• ChemBase ID: 84290
• Molecular Formular: C12H14Cl2N4O3
• Molecular Mass: 333.17056
• Monoisotopic Mass: 332.04429569
• SMILES: N(C(=O)c1c(cc(nc1Cl)Cl)C)C(=O)NN1CCOCC1
• Canonical SMILES: O=C(NC(=O)c1c(C)cc(nc1Cl)Cl)NN1CCOCC1
• InChI: InChI=1S/C12H14Cl2N4O3/c1-7-6-8(13)15-10(14)9(7)11(19)16-12(20)17-18-2-4-21-5-3-18/h6H,2-5H2,1H3,(H2,16,17,19,20)
• InChIKey: IQNOPNQQXOKULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichloro-4-methylpyridine-3-carbonyl)-1-(morpholin-4-yl)urea
• IUPAC Traditional name: 3-(2,6-dichloro-4-methylpyridine-3-carbonyl)-1-(morpholin-4-yl)urea
• Synonyms: N-[(2,6-dichloro-4-methyl-3-pyridyl)carbonyl]-N'-morpholinourea

Database IDs

• MDL Number: MFCD00110004
• PubChem SID: 162071406
• PubChem CID: 2781821

CALCULATED PROPERTIES

• Acid pKa: 9.256002
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0738597
• LogD (pH = 7.4): 1.0680715
• Log P: 1.0739355
• Molar Refractivity: 80.1634 cm^3
• Polarizability: 29.952246 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true