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

• ChemBase ID: 84331
• Molecular Formular: C11H12Cl2N4O3
• Molecular Mass: 319.14398
• Monoisotopic Mass: 318.02864562
• SMILES: N(C(=O)NN1CCOCC1)C(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: O=C(NC(=O)c1cc(Cl)nc(c1)Cl)NN1CCOCC1
• InChI: InChI=1S/C11H12Cl2N4O3/c12-8-5-7(6-9(13)14-8)10(18)15-11(19)16-17-1-3-20-4-2-17/h5-6H,1-4H2,(H2,15,16,18,19)
• InChIKey: GFICMJFLOONEAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00125083
• PubChem SID: 162071447
• PubChem CID: 2781899

CALCULATED PROPERTIES

• Acid pKa: 9.534762
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5604743
• LogD (pH = 7.4): 0.5574819
• Log P: 0.56051415
• Molar Refractivity: 75.1222 cm^3
• Polarizability: 28.193583 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true