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

• ChemBase ID: 191589
• Molecular Formular: C12H9N5O2
• Molecular Mass: 255.23216
• Monoisotopic Mass: 255.07562455
• SMILES: n1(c(=O)[nH]c2c(c1=O)nc(nn2)c1ccccc1)C
• Canonical SMILES: Cn1c(=O)[nH]c2c(c1=O)nc(nn2)c1ccccc1
• InChI: InChI=1S/C12H9N5O2/c1-17-11(18)8-10(14-12(17)19)16-15-9(13-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,16,19)
• InChIKey: NVBYFWGBTBIMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247499
• PubChem CID: 6097374

CALCULATED PROPERTIES

• Acid pKa: 10.377052
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9915959
• LogD (pH = 7.4): 1.9911597
• Log P: 1.9916015
• Molar Refractivity: 80.553 cm^3
• Polarizability: 24.984156 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds