4-(difluoromethyl)-2-hydrazinyl-6-(3-methoxyphenyl)pyrimidine

• ChemBase ID: 28376
• Molecular Formular: C12H12F2N4O
• Molecular Mass: 266.2466864
• Monoisotopic Mass: 266.09791746
• SMILES: c1(nc(cc(n1)C(F)F)c1cc(OC)ccc1)NN
• Canonical SMILES: COc1cccc(c1)c1nc(NN)nc(c1)C(F)F
• InChI: InChI=1S/C12H12F2N4O/c1-19-8-4-2-3-7(5-8)9-6-10(11(13)14)17-12(16-9)18-15/h2-6,11H,15H2,1H3,(H,16,17,18)
• InChIKey: WIRAWWCIVRUBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethyl)-2-hydrazinyl-6-(3-methoxyphenyl)pyrimidine
• IUPAC Traditional name: 4-(difluoromethyl)-2-hydrazinyl-6-(3-methoxyphenyl)pyrimidine
• Synonyms: 4-(Difluoromethyl)-2-hydrazino-6-(3-methoxyphenyl)pyrimidine

Database IDs

• MDL Number: MFCD05861785
• PubChem SID: 160991683
• PubChem CID: 7018706

CALCULATED PROPERTIES

• Acid pKa: 15.131177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.511952
• LogD (pH = 7.4): 2.5339687
• Log P: 2.5416126
• Molar Refractivity: 68.3327 cm^3
• Polarizability: 25.831358 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false