2-chloro-6-methylpyrimidine-4-carbohydrazide

• ChemBase ID: 86681
• Molecular Formular: C6H7ClN4O
• Molecular Mass: 186.59898
• Monoisotopic Mass: 186.03083854
• SMILES: n1c(cc(nc1Cl)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(C)nc(n1)Cl
• InChI: InChI=1S/C6H7ClN4O/c1-3-2-4(5(12)11-8)10-6(7)9-3/h2H,8H2,1H3,(H,11,12)
• InChIKey: GVKXWHDKTUTPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methylpyrimidine-4-carbohydrazide
• IUPAC Traditional name: 2-chloro-6-methylpyrimidine-4-carbohydrazide
• Synonyms: 2-chloro-6-methylpyrimidine-4-carbohydrazide

Database IDs

• MDL Number: MFCD00728875
• PubChem SID: 162073797
• PubChem CID: 2799860

CALCULATED PROPERTIES

• Acid pKa: 13.22312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.02912444
• LogD (pH = 7.4): 0.029663427
• Log P: 0.029670898
• Molar Refractivity: 46.0029 cm^3
• Polarizability: 16.69843 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true