1-ethyl-6-methyl-3-(pyridin-3-yl)-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

• ChemBase ID: 202974
• Molecular Formular: C13H12N6O2
• Molecular Mass: 284.27338
• Monoisotopic Mass: 284.10217365
• SMILES: c12c(nc(=O)n(c2=O)C)n(nc(n1)c1cnccc1)CC
• Canonical SMILES: CCn1nc(nc2c1nc(=O)n(c2=O)C)c1cccnc1
• InChI: InChI=1S/C13H12N6O2/c1-3-19-11-9(12(20)18(2)13(21)16-11)15-10(17-19)8-5-4-6-14-7-8/h4-7H,3H2,1-2H3
• InChIKey: JTTANBUHOOYWRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6-methyl-3-(pyridin-3-yl)-1H,5H,6H,7H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
• IUPAC Traditional name: 1-ethyl-6-methyl-3-(pyridin-3-yl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione

Database IDs

• PubChem SID: 164258884
• PubChem CID: 1765484

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.077849574
• LogD (pH = 7.4): -0.07645495
• Log P: -0.07643713
• Molar Refractivity: 73.7644 cm^3
• Polarizability: 27.373154 Å^3
• Polar Surface Area: 90.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds