4a-(1H-indol-3-yl)-3-(4-methoxyphenyl)-6,8-dimethyl-2H,4aH,5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

• ChemBase ID: 183663
• Molecular Formular: C22H20N6O3
• Molecular Mass: 416.4326
• Monoisotopic Mass: 416.15968853
• SMILES: C12(C(=NNC(=N2)c2ccc(cc2)OC)N(C(=O)N(C1=O)C)C)c1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)C1=NC2(C(=NN1)N(C)C(=O)N(C2=O)C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N6O3/c1-27-19-22(20(29)28(2)21(27)30,16-12-23-17-7-5-4-6-15(16)17)24-18(25-26-19)13-8-10-14(31-3)11-9-13/h4-12,23H,1-3H3,(H,24,25)
• InChIKey: KLJVCKUFWMTTSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239573
• PubChem CID: 3827644

CALCULATED PROPERTIES

• Acid pKa: 15.574208
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3487723
• LogD (pH = 7.4): 2.3568695
• Log P: 2.3569736
• Molar Refractivity: 124.1343 cm^3
• Polarizability: 44.064873 Å^3
• Polar Surface Area: 102.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds