6-cyclopropyl-2-hydrazinylidene-4-(trifluoromethyl)-1,2-dihydropyrimidine

• ChemBase ID: 799649
• Molecular Formular: C8H9F3N4
• Molecular Mass: 218.1790696
• Monoisotopic Mass: 218.07793097
• SMILES: c1c(nc(=NN)[nH]c1C1CC1)C(F)(F)F
• Canonical SMILES: NN=c1nc(cc([nH]1)C1CC1)C(F)(F)F
• InChI: InChI=1S/C8H9F3N4/c9-8(10,11)6-3-5(4-1-2-4)13-7(14-6)15-12/h3-4H,1-2,12H2,(H,13,14,15)
• InChIKey: SXLHMFGZWJPBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-2-hydrazinylidene-4-(trifluoromethyl)-1,2-dihydropyrimidine
• IUPAC Traditional name: 4-cyclopropyl-2-hydrazinylidene-6-(trifluoromethyl)-3H-pyrimidine
• Synonyms: 6-cyclopropyl-2-hydrazono-4-(trifluoromethyl)-1,2-dihydropyrimidine

Database IDs

• CAS Number: 869945-40-4

CALCULATED PROPERTIES

• Acid pKa: 9.043805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54994446
• LogD (pH = 7.4): 1.2303071
• Log P: 1.2614251
• Molar Refractivity: 50.3192 cm^3
• Polarizability: 17.270191 Å^3
• Polar Surface Area: 62.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%