6-methyl-5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

• ChemBase ID: 192381
• Molecular Formular: C6H5N5O2
• Molecular Mass: 179.1362
• Monoisotopic Mass: 179.04432443
• SMILES: n1(c(=O)[nH]c2c(c1=O)ncnn2)C
• Canonical SMILES: Cn1c(=O)[nH]c2c(c1=O)ncnn2
• InChI: InChI=1S/C6H5N5O2/c1-11-5(12)3-4(9-6(11)13)10-8-2-7-3/h2H,1H3,(H,9,10,13)
• InChIKey: ZLLAXLPOOMLVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
• IUPAC Traditional name: 6-methyl-8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

Database IDs

• PubChem SID: 164248291
• PubChem CID: 5351216

CALCULATED PROPERTIES

• Acid pKa: 10.276009
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.30235574
• LogD (pH = 7.4): -0.30289742
• Log P: -0.30234882
• Molar Refractivity: 45.1419 cm^3
• Polarizability: 14.904334 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds