6-chloro-N'-(2-chloro-6-methylpyrimidine-4-carbonyl)pyridine-3-carbohydrazide

• ChemBase ID: 86683
• Molecular Formular: C12H9Cl2N5O2
• Molecular Mass: 326.13816
• Monoisotopic Mass: 325.01332991
• SMILES: n1c(nc(cc1C(=O)NNC(=O)c1ccc(nc1)Cl)C)Cl
• Canonical SMILES: Clc1ccc(cn1)C(=O)NNC(=O)c1cc(C)nc(n1)Cl
• InChI: InChI=1S/C12H9Cl2N5O2/c1-6-4-8(17-12(14)16-6)11(21)19-18-10(20)7-2-3-9(13)15-5-7/h2-5H,1H3,(H,18,20)(H,19,21)
• InChIKey: CZKZKHQZFCNXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N'-(2-chloro-6-methylpyrimidine-4-carbonyl)pyridine-3-carbohydrazide
• IUPAC Traditional name: 6-chloro-N'-(2-chloro-6-methylpyrimidine-4-carbonyl)pyridine-3-carbohydrazide
• Synonyms: N'4-[(6-chloro-3-pyridyl)carbonyl]-2-chloro-6-methylpyrimidine-4-carbohydrazide

Database IDs

• MDL Number: MFCD00221266
• PubChem SID: 162073799
• PubChem CID: 2799867

CALCULATED PROPERTIES

• Acid pKa: 11.270432
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1974199
• LogD (pH = 7.4): 1.1973692
• Log P: 1.1974211
• Molar Refractivity: 78.7644 cm^3
• Polarizability: 28.83526 Å^3
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true