N-(4,6-dimethylpyrimidin-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide

• ChemBase ID: 61218
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: c1c(nc(nc1C)NC(=N)N1C(CC=N1)c1ccccc1)C
• Canonical SMILES: N=C(N1N=CCC1c1ccccc1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H18N6/c1-11-10-12(2)20-16(19-11)21-15(17)22-14(8-9-18-22)13-6-4-3-5-7-13/h3-7,9-10,14H,8H2,1-2H3,(H2,17,19,20,21)
• InChIKey: YPORFSMUOOITPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,6-dimethylpyrimidin-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide
• IUPAC Traditional name: N-(4,6-dimethylpyrimidin-2-yl)-5-phenyl-4,5-dihydropyrazole-1-carboximidamide
• Synonyms: N-(4,6-Dimethylpyrimidin-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide

Database IDs

• MDL Number: MFCD03871872
• PubChem SID: 162026959
• PubChem CID: 5738828

CALCULATED PROPERTIES

• Acid pKa: 19.138494
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7023728
• LogD (pH = 7.4): 1.9221987
• Log P: 1.9258847
• Molar Refractivity: 97.3582 cm^3
• Polarizability: 32.020924 Å^3
• Polar Surface Area: 77.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false