ethyl 7-[(E)-2-(dimethylamino)ethenyl]-2-(pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 61102
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: n12c(nc(n1)c1cnccc1)ncc(c2/C=C/N(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1/C=C/N(C)C)nc(n2)c1cccnc1
• InChI: InChI=1S/C17H18N6O2/c1-4-25-16(24)13-11-19-17-20-15(12-6-5-8-18-10-12)21-23(17)14(13)7-9-22(2)3/h5-11H,4H2,1-3H3/b9-7+
• InChIKey: SDQVJGJMOASFOG-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-[(E)-2-(dimethylamino)ethenyl]-2-(pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 7-[(E)-2-(dimethylamino)ethenyl]-2-(pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: Ethyl 7-[(E)-2-(dimethylamino)vinyl]-2-pyridin-3-yl[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD19103613
• PubChem SID: 162026843
• PubChem CID: 56760883

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.82168967
• LogD (pH = 7.4): 2.0891612
• Log P: 2.1976979
• Molar Refractivity: 116.9013 cm^3
• Polarizability: 35.51244 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false