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

• ChemBase ID: 84213
• Molecular Formular: C10H12Cl2N4O2
• Molecular Mass: 291.13388
• Monoisotopic Mass: 290.033731
• SMILES: n1c(cc(cc1Cl)NC(=O)NN1CCOCC1)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)NN1CCOCC1
• InChI: InChI=1S/C10H12Cl2N4O2/c11-8-5-7(6-9(12)14-8)13-10(17)15-16-1-3-18-4-2-16/h5-6H,1-4H2,(H2,13,14,15,17)
• InChIKey: CYMPBSSXBIPWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00124820
• PubChem SID: 162071329
• PubChem CID: 2781665

CALCULATED PROPERTIES

• Acid pKa: 11.905956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9589755
• LogD (pH = 7.4): 0.95896304
• Log P: 0.9589759
• Molar Refractivity: 71.3409 cm^3
• Polarizability: 26.404942 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true