1,6-dimethyl-3-phenyl-1H,4H,5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

• ChemBase ID: 207187
• Molecular Formular: C13H13N5O2
• Molecular Mass: 271.27462
• Monoisotopic Mass: 271.10692468
• SMILES: c12c([nH]c(=O)n(c1=O)C)n(nc([nH]2)c1ccccc1)C
• Canonical SMILES: Cn1nc([nH]c2c1[nH]c(=O)n(c2=O)C)c1ccccc1
• InChI: InChI=1S/C13H13N5O2/c1-17-12(19)9-11(15-13(17)20)18(2)16-10(14-9)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,16)(H,15,20)
• InChIKey: CEADCIIWZQASEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-3-phenyl-1H,4H,5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
• IUPAC Traditional name: 1,6-dimethyl-3-phenyl-4H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

Database IDs

• PubChem SID: 164263097
• PubChem CID: 3415253

CALCULATED PROPERTIES

• Acid pKa: 8.269471
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.27169842
• LogD (pH = 7.4): 0.22033308
• Log P: 0.27471635
• Molar Refractivity: 82.7729 cm^3
• Polarizability: 26.970446 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds