methyl 7-amino-2-(pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 123868
• Molecular Formular: C12H10N6O2
• Molecular Mass: 270.2468
• Monoisotopic Mass: 270.08652359
• SMILES: n12c(nc(n2)c2ccncc2)ncc(c1N)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc2n(c1N)nc(n2)c1ccncc1
• InChI: InChI=1S/C12H10N6O2/c1-20-11(19)8-6-15-12-16-10(17-18(12)9(8)13)7-2-4-14-5-3-7/h2-6H,13H2,1H3
• InChIKey: ODODQIQTLXVNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-amino-2-(pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: methyl 7-amino-2-(pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: methyl 7-amino-2-(pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Database IDs

• PubChem SID: 162218221
• PubChem CID: 43839818

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4103923
• LogD (pH = 7.4): 1.4113269
• Log P: 1.4113388
• Molar Refractivity: 92.8381 cm^3
• Polarizability: 26.51168 Å^3
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true