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

• ChemBase ID: 192503
• Molecular Formular: C13H11N5O3
• Molecular Mass: 285.25814
• Monoisotopic Mass: 285.08618924
• SMILES: n1(c(=O)[nH]c2c(c1=O)nc(nn2)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1nnc2c(n1)c(=O)n(c(=O)[nH]2)C
• InChI: InChI=1S/C13H11N5O3/c1-18-12(19)9-11(15-13(18)20)17-16-10(14-9)7-3-5-8(21-2)6-4-7/h3-6H,1-2H3,(H,15,17,20)
• InChIKey: IWFHUQMQPDIHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248413
• PubChem CID: 5371950

CALCULATED PROPERTIES

• Acid pKa: 10.379492
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7955118
• LogD (pH = 7.4): 1.795078
• Log P: 1.7955173
• Molar Refractivity: 87.0162 cm^3
• Polarizability: 27.52969 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds