ethyl 2-(2-chloroacetohydrazido)-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 95771
• Molecular Formular: C10H10ClF3N4O3
• Molecular Mass: 326.6596096
• Monoisotopic Mass: 326.03935254
• SMILES: n1c(c(cnc1NNC(=O)CCl)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc(nc1C(F)(F)F)NNC(=O)CCl
• InChI: InChI=1S/C10H10ClF3N4O3/c1-2-21-8(20)5-4-15-9(18-17-6(19)3-11)16-7(5)10(12,13)14/h4H,2-3H2,1H3,(H,17,19)(H,15,16,18)
• InChIKey: LYRISHJWUBYYMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetohydrazido)-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetohydrazido)-4-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: ethyl 2-[2-(2-chloroacetyl)hydrazino]-4-(trifluoromethyl)-5-pyrimidinecarboxylate

Database IDs

• MDL Number: MFCD01313744
• PubChem SID: 162082420
• PubChem CID: 2780365

CALCULATED PROPERTIES

• Acid pKa: 9.605788
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9884876
• LogD (pH = 7.4): 1.9861304
• Log P: 1.988518
• Molar Refractivity: 67.8856 cm^3
• Polarizability: 24.382936 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true