ethyl 2-{[3-(chloromethyl)phenyl]hydrazido}-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 95773
• Molecular Formular: C16H14ClF3N4O3
• Molecular Mass: 402.7555696
• Monoisotopic Mass: 402.07065267
• SMILES: n1c(c(cnc1NNC(=O)c1cc(ccc1)CCl)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc(nc1C(F)(F)F)NNC(=O)c1cccc(c1)CCl
• InChI: InChI=1S/C16H14ClF3N4O3/c1-2-27-14(26)11-8-21-15(22-12(11)16(18,19)20)24-23-13(25)10-5-3-4-9(6-10)7-17/h3-6,8H,2,7H2,1H3,(H,23,25)(H,21,22,24)
• InChIKey: ZVTUCOAPYVXDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[3-(chloromethyl)phenyl]hydrazido}-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-[3-(chloromethyl)phenylhydrazido]-4-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: ethyl 2-{2-[3-(chloromethyl)benzoyl]hydrazino}-4-(trifluoromethyl)pyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD01313746
• PubChem SID: 162082422
• PubChem CID: 2780366

CALCULATED PROPERTIES

• Acid pKa: 10.255468
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8925836
• LogD (pH = 7.4): 3.892054
• Log P: 3.8925908
• Molar Refractivity: 93.6698 cm^3
• Polarizability: 33.455914 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true