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

• ChemBase ID: 124344
• Molecular Formular: C10H12N4O3
• Molecular Mass: 236.22728
• Monoisotopic Mass: 236.09094026
• SMILES: n12c(nc(n2)COC)ncc(c1C)C(=O)OC
• Canonical SMILES: COCc1nc2n(n1)c(C)c(cn2)C(=O)OC
• InChI: InChI=1S/C10H12N4O3/c1-6-7(9(15)17-3)4-11-10-12-8(5-16-2)13-14(6)10/h4H,5H2,1-3H3
• InChIKey: DDYDNTJPCBRQHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218697
• PubChem CID: 49652025

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8844582
• LogD (pH = 7.4): 0.88445824
• Log P: 0.88445824
• Molar Refractivity: 71.8577 cm^3
• Polarizability: 22.200378 Å^3
• Polar Surface Area: 78.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true