2-hydrazinyl-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 28375
• Molecular Formular: C12H11F3N4O
• Molecular Mass: 284.2371496
• Monoisotopic Mass: 284.08849565
• SMILES: c1(nc(nc(C(F)(F)F)c1)NN)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(NN)nc(c1)C(F)(F)F
• InChI: InChI=1S/C12H11F3N4O/c1-20-9-5-3-2-4-7(9)8-6-10(12(13,14)15)18-11(17-8)19-16/h2-6H,16H2,1H3,(H,17,18,19)
• InChIKey: NZBFWZXOQZMNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-hydrazinyl-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
• Synonyms: 2-Hydrazino-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidine

Database IDs

• MDL Number: MFCD05861872
• PubChem SID: 160991682
• PubChem CID: 7018710

CALCULATED PROPERTIES

• Acid pKa: 14.970048
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2430825
• LogD (pH = 7.4): 3.2477057
• Log P: 3.2592673
• Molar Refractivity: 69.2041 cm^3
• Polarizability: 25.642374 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