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

• ChemBase ID: 190118
• Molecular Formular: C15H15N5O4
• Molecular Mass: 329.3107
• Monoisotopic Mass: 329.11240399
• SMILES: n1(c(=O)n(c(=O)c2c1nnc(n2)c1cc(c(cc1)OC)OC)C)C
• Canonical SMILES: COc1cc(ccc1OC)c1nnc2c(n1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C15H15N5O4/c1-19-13-11(14(21)20(2)15(19)22)16-12(17-18-13)8-5-6-9(23-3)10(7-8)24-4/h5-7H,1-4H3
• InChIKey: RVSFPGXXBVUSLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246028
• PubChem CID: 6401652

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.7901134
• LogD (pH = 7.4): 0.7901134
• Log P: 0.7901134
• Molar Refractivity: 96.5953 cm^3
• Polarizability: 31.909243 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds