6-methyl-3-[(E)-2-phenylethenyl]-5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

• ChemBase ID: 192050
• Molecular Formular: C14H11N5O2
• Molecular Mass: 281.26944
• Monoisotopic Mass: 281.09127462
• SMILES: n1(c(=O)[nH]c2c(c1=O)nc(nn2)/C=C/c1ccccc1)C
• Canonical SMILES: Cn1c(=O)[nH]c2c(c1=O)nc(nn2)/C=C/c1ccccc1
• InChI: InChI=1S/C14H11N5O2/c1-19-13(20)11-12(16-14(19)21)18-17-10(15-11)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,16,18,21)/b8-7+
• InChIKey: UMFNKVICJQZYQM-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-[(E)-2-phenylethenyl]-5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
• IUPAC Traditional name: 6-methyl-3-[(E)-2-phenylethenyl]-8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

Database IDs

• PubChem SID: 164247960
• PubChem CID: 6410221

CALCULATED PROPERTIES

• Acid pKa: 10.382023
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7504346
• LogD (pH = 7.4): 2.7500033
• Log P: 2.7504401
• Molar Refractivity: 80.1825 cm^3
• Polarizability: 27.886557 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds