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

• ChemBase ID: 193103
• Molecular Formular: C14H13N5O3
• Molecular Mass: 299.28472
• Monoisotopic Mass: 299.1018393
• SMILES: c12c(nc(=O)n(c2=O)C)n(nc(n1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1nn(C)c2c(n1)c(=O)n(c(=O)n2)C
• InChI: InChI=1S/C14H13N5O3/c1-18-13(20)10-12(16-14(18)21)19(2)17-11(15-10)8-4-6-9(22-3)7-5-8/h4-7H,1-3H3
• InChIKey: BVFGFWOGCVXIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249013
• PubChem CID: 823993

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.6267561
• LogD (pH = 7.4): 0.6267561
• Log P: 0.6267561
• Molar Refractivity: 77.6359 cm^3
• Polarizability: 28.944881 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds