2,6-dichloro-N-(morpholine-4-carboximidoyl)pyridine-4-carboxamide

• ChemBase ID: 82265
• Molecular Formular: C11H12Cl2N4O2
• Molecular Mass: 303.14458
• Monoisotopic Mass: 302.033731
• SMILES: N(C(=N)N1CCOCC1)C(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: N=C(N1CCOCC1)NC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C11H12Cl2N4O2/c12-8-5-7(6-9(13)15-8)10(18)16-11(14)17-1-3-19-4-2-17/h5-6H,1-4H2,(H2,14,16,18)
• InChIKey: SNGLKVLNLPLZHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-(morpholine-4-carboximidoyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dichloro-N-(morpholine-4-carboximidoyl)pyridine-4-carboxamide
• Synonyms: N4-imino(morpholino)methyl-2,6-dichloroisonicotinamide

Database IDs

• MDL Number: MFCD00830761
• PubChem SID: 162069384
• PubChem CID: 2778299

CALCULATED PROPERTIES

• Acid pKa: 9.981825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0249721
• LogD (pH = 7.4): 1.2947915
• Log P: 1.3006333
• Molar Refractivity: 84.6922 cm^3
• Polarizability: 27.35933 Å^3
• Polar Surface Area: 78.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true