6,6-dimethyl-2H,3H,4H,6H,7H-[1,3,5]triazino[2,1-a]isoquinoline-2,4-dione

• ChemBase ID: 189768
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: n12c(nc(=O)[nH]c1=O)c1c(CC2(C)C)cccc1
• Canonical SMILES: O=c1[nH]c(=O)n2c(n1)c1ccccc1CC2(C)C
• InChI: InChI=1S/C13H13N3O2/c1-13(2)7-8-5-3-4-6-9(8)10-14-11(17)15-12(18)16(10)13/h3-6H,7H2,1-2H3,(H,15,17,18)
• InChIKey: ZNWUQLKQBLAZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-2H,3H,4H,6H,7H-[1,3,5]triazino[2,1-a]isoquinoline-2,4-dione
• IUPAC Traditional name: 6,6-dimethyl-3H,7H-[1,3,5]triazino[2,1-a]isoquinoline-2,4-dione

Database IDs

• PubChem SID: 164245678
• PubChem CID: 818749

CALCULATED PROPERTIES

• Acid pKa: 7.170603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6651139
• LogD (pH = 7.4): 1.2517998
• Log P: 1.6741828
• Molar Refractivity: 65.842 cm^3
• Polarizability: 24.909266 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds