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

• ChemBase ID: 194212
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: c12c(c(=O)n(c(=O)n1)C)nc(nn2CC)/C=C/c1ccccc1
• Canonical SMILES: CCn1nc(/C=C/c2ccccc2)nc2c1nc(=O)n(c2=O)C
• InChI: InChI=1S/C16H15N5O2/c1-3-21-14-13(15(22)20(2)16(23)18-14)17-12(19-21)10-9-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/b10-9+
• InChIKey: BMHKZVDHCKLDME-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250122
• PubChem CID: 5756371

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6464928
• LogD (pH = 7.4): 1.6464928
• Log P: 1.6464928
• Molar Refractivity: 85.667 cm^3
• Polarizability: 31.738367 Å^3
• Polar Surface Area: 77.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds