2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carbohydrazide

• ChemBase ID: 56101
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: N(C(=O)C1=CNC(=O)NC1c1ccccc1)N
• Canonical SMILES: NNC(=O)C1=CNC(=O)NC1c1ccccc1
• InChI: InChI=1S/C11H12N4O2/c12-15-10(16)8-6-13-11(17)14-9(8)7-4-2-1-3-5-7/h1-6,9H,12H2,(H,15,16)(H2,13,14,17)
• InChIKey: LXIGTIWGYGDBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carbohydrazide
• IUPAC Traditional name: 2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carbohydrazide
• Synonyms: 2-Oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carbohydrazide

Database IDs

• MDL Number: MFCD12197705
• PubChem SID: 162060864
• PubChem CID: 46779157

CALCULATED PROPERTIES

• Acid pKa: 12.406695
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -0.672797
• LogD (pH = 7.4): -0.67151093
• Log P: -0.67149067
• Molar Refractivity: 62.4034 cm^3
• Polarizability: 23.567518 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false