6-methyl-3-(pyridin-3-yl)-5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione; trifluoroacetic acid

• ChemBase ID: 203935
• Molecular Formular: C13H9F3N6O4
• Molecular Mass: 370.2435696
• Monoisotopic Mass: 370.06373746
• SMILES: n1(c(=O)[nH]c2c(c1=O)nc(nn2)c1cnccc1)C.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.Cn1c(=O)[nH]c2c(c1=O)nc(nn2)c1cccnc1
• InChI: InChI=1S/C11H8N6O2.C2HF3O2/c1-17-10(18)7-9(14-11(17)19)16-15-8(13-7)6-3-2-4-12-5-6;3-2(4,5)1(6)7/h2-5H,1H3,(H,14,16,19);(H,6,7)
• InChIKey: ONYAOZOXWDSHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-(pyridin-3-yl)-5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione; trifluoroacetic acid
• IUPAC Traditional name: 6-methyl-3-(pyridin-3-yl)-8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione; trifluoroacetic acid

Database IDs

• PubChem SID: 164259845
• PubChem CID: 52993954

CALCULATED PROPERTIES

• Acid pKa: 10.3633
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.75125015
• LogD (pH = 7.4): 0.75729483
• Log P: 0.7578343
• Molar Refractivity: 78.3961 cm^3
• Polarizability: 24.137186 Å^3
• Polar Surface Area: 100.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CF3COOH
• Classification: Derivatives & analogs of Natural Compounds