ethyl 2-(pyrrolidin-2-yl)pyrimidine-5-carboxylate

• ChemBase ID: 803792
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1(cnc(nc1)C1NCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1)C1CCCN1
• InChI: InChI=1S/C11H15N3O2/c1-2-16-11(15)8-6-13-10(14-7-8)9-4-3-5-12-9/h6-7,9,12H,2-5H2,1H3
• InChIKey: CLMXMPGWAFNULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(pyrrolidin-2-yl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-(pyrrolidin-2-yl)pyrimidine-5-carboxylate
• Synonyms: ETHYL 2-PYRROLIDIN-2-YLPYRIMIDINE-5-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5753204
• LogD (pH = 7.4): 0.17978004
• Log P: 0.992169
• Molar Refractivity: 59.5412 cm^3
• Polarizability: 22.98569 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%