Pyrimido(5,4-e)-1,2,4-triazine-3,5,7(6H)-trione, 2,4,4a,8-tetrahydro-6,8-dimethyl-4a-(1H-indol-3-yl)-

Base Information

• Chemical Name: Pyrimido(5,4-e)-1,2,4-triazine-3,5,7(6H)-trione, 2,4,4a,8-tetrahydro-6,8-dimethyl-4a-(1H-indol-3-yl)-
• CAS No.: 113458-63-2
• Molecular Formula: C₁₅H₁₄N₆O₃
• Molecular Weight: 326.315
• DSSTox Substance ID: DTXSID00921069
• Mol file: 113458-63-2.mol

Synonyms:BRN 5639196;113458-63-2;Pyrimido(5,4-e)-1,2,4-triazine-3,5,7(6H)-trione, 2,4,4a,8-tetrahydro-6,8-dimethyl-4a-(1H-indol-3-yl)-;DTXSID00921069;LS-136360;3-Hydroxy-4a-(1H-indol-3-yl)-6,8-dimethyl-2,8-dihydropyrimido[5,4-e][1,2,4]triazine-5,7(4aH,6H)-dione

Chemical Property of Pyrimido(5,4-e)-1,2,4-triazine-3,5,7(6H)-trione, 2,4,4a,8-tetrahydro-6,8-dimethyl-4a-(1H-indol-3-yl)-

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.66g/cm³
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 326.11273833
• Heavy Atom Count: 24
• Complexity: 649

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=NNC(=O)NC2(C(=O)N(C1=O)C)C3=CNC4=CC=CC=C43

Technology Process of Pyrimido(5,4-e)-1,2,4-triazine-3,5,7(6H)-trione, 2,4,4a,8-tetrahydro-6,8-dimethyl-4a-(1H-indol-3-yl)-

There total 3 articles about Pyrimido(5,4-e)-1,2,4-triazine-3,5,7(6H)-trione, 2,4,4a,8-tetrahydro-6,8-dimethyl-4a-(1H-indol-3-yl)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 77.0%

indole (120-72-9) + 2,3,5,6,7,8-hexahydro-6,8-dimethylpyrimido<5,4-e>(1,2,4)-triazine-3,5,7-trione (18969-83-0) → 2,3,4,4a,5,6,7,8-Octahydro-4a-(3-indolyl)-6,8-dimethylpyrimido<5,4-e><1,2,4>triazine-3,5,7-trione (113458-63-2)

Guidance literature:

With hydrogenchloride; In ethanol; at 20 - 25 ℃; for 1h;

DOI:10.1007/BF00758763

Reference yield: 60.0%

2,3,4,4a,5,6,7,8-Octahydro-4-hydroxy-4a-(3-indolyl)-6,8-dimethylpyrimido<5,4-e><1,2,4>triazine-3,5,7-trione (110621-93-7) → 2,3,4,4a,5,6,7,8-Octahydro-4a-(3-indolyl)-6,8-dimethylpyrimido<5,4-e><1,2,4>triazine-3,5,7-trione (113458-63-2)

Guidance literature:

With hydrogenchloride; In ethanol; for 5h; Heating;

DOI:10.1007/BF00758763

Reference yield:

2,3,4,4a,5,6,7,8-Octahydro-4a-ethoxy-6,8-dimethylpyrimido<5,4-e><1,2,4>triazine-3,5,7-trione (113458-69-8) → 2,3,4,4a,5,6,7,8-Octahydro-4a-(3-indolyl)-6,8-dimethylpyrimido<5,4-e><1,2,4>triazine-3,5,7-trione (113458-63-2)

Guidance literature:

Multi-step reaction with 2 steps

1: P₂O₅ / 4 h / 150 - 155 °C

2: 77 percent / conc. HCl / ethanol / 1 h / 20 - 25 °C

With hydrogenchloride; phosphorus pentoxide; In ethanol;

DOI:10.1007/BF00758763

upstream raw materials:

indole

2,3,5,6,7,8-hexahydro-6,8-dimethylpyrimido<5,4-e>(1,2,4)-triazine-3,5,7-trione

2,3,4,4a,5,6,7,8-Octahydro-4-hydroxy-4a-(3-indolyl)-6,8-dimethylpyrimido<5,4-e><1,2,4>triazine-3,5,7-trione

2,3,4,4a,5,6,7,8-Octahydro-4a-ethoxy-6,8-dimethylpyrimido<5,4-e><1,2,4>triazine-3,5,7-trione