ethyl 4-hydrazinyl-2-(thiophen-2-yl)pyrimidine-5-carboxylate

• ChemBase ID: 86655
• Molecular Formular: C11H12N4O2S
• Molecular Mass: 264.30358
• Monoisotopic Mass: 264.06809664
• SMILES: n1c(c(cnc1c1cccs1)C(=O)OCC)NN
• Canonical SMILES: CCOC(=O)c1cnc(nc1NN)c1cccs1
• InChI: InChI=1S/C11H12N4O2S/c1-2-17-11(16)7-6-13-10(14-9(7)15-12)8-4-3-5-18-8/h3-6H,2,12H2,1H3,(H,13,14,15)
• InChIKey: NBIAWCWELYIVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydrazinyl-2-(thiophen-2-yl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-hydrazinyl-2-(thiophen-2-yl)pyrimidine-5-carboxylate
• Synonyms: ethyl 4-hydrazino-2-(2-thienyl)pyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD00662787
• PubChem SID: 162073771
• PubChem CID: 2799738

CALCULATED PROPERTIES

• Acid pKa: 15.927547
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.050002
• LogD (pH = 7.4): 3.05263
• Log P: 3.0580413
• Molar Refractivity: 81.8174 cm^3
• Polarizability: 26.356731 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true