4-hydrazinyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 96675
• Molecular Formular: C7H9F3N4
• Molecular Mass: 206.1683696
• Monoisotopic Mass: 206.07793097
• SMILES: n1c(c(c(nc1C(F)(F)F)C)C)NN
• Canonical SMILES: NNc1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C7H9F3N4/c1-3-4(2)12-6(7(8,9)10)13-5(3)14-11/h11H2,1-2H3,(H,12,13,14)
• InChIKey: VCIGPLAPDJQMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-hydrazinyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• Synonyms: 4-hydrazino-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

Database IDs

• MDL Number: MFCD02180809
• PubChem SID: 162083324
• PubChem CID: 2781893

CALCULATED PROPERTIES

• Acid pKa: 19.319656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2803063
• LogD (pH = 7.4): 2.2850013
• Log P: 2.2850616
• Molar Refractivity: 48.0098 cm^3
• Polarizability: 15.982325 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true