4-methyl-2-phenylpyrimidine-5-carbohydrazide

• ChemBase ID: 80708
• Molecular Formular: C12H12N4O
• Molecular Mass: 228.24988
• Monoisotopic Mass: 228.10111102
• SMILES: n1c(c(cnc1c1ccccc1)C(=O)NN)C
• Canonical SMILES: NNC(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C12H12N4O/c1-8-10(12(17)16-13)7-14-11(15-8)9-5-3-2-4-6-9/h2-7H,13H2,1H3,(H,16,17)
• InChIKey: YMKFWAHMWXBBLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-phenylpyrimidine-5-carbohydrazide
• IUPAC Traditional name: 4-methyl-2-phenylpyrimidine-5-carbohydrazide
• Synonyms: 4-methyl-2-phenyl-5-pyrimidinecarbohydrazide

Database IDs

• CAS Number: 100517-70-2
• MDL Number: MFCD03086119
• PubChem SID: 162067828
• PubChem CID: 2776513

CALCULATED PROPERTIES

• Acid pKa: 12.993316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2127577
• LogD (pH = 7.4): 1.2134612
• Log P: 1.213471
• Molar Refractivity: 76.2874 cm^3
• Polarizability: 24.838137 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%