Pyrimido(1,6-a)benzimidazole-1,3(2H,5H)-dione, 5-cyclopropyl-8-fluoro-2-hydroxy-7-(1-piperazinyl)-, monohydrochloride

Base Information

• Chemical Name: Pyrimido(1,6-a)benzimidazole-1,3(2H,5H)-dione, 5-cyclopropyl-8-fluoro-2-hydroxy-7-(1-piperazinyl)-, monohydrochloride
• CAS No.: 137858-18-5
• Molecular Formula: C17H19ClFN5O3
• Molecular Weight: 395.8159
• DSSTox Substance ID: DTXSID50160340
• Mol file: 137858-18-5.mol

Synonyms:5-Cyclopropyl-8-fluoro-2-hydroxy-7-piperazinopyrimido(1,6-a)benzimidazole-1,3-dione HCl;Pyrimido(1,6-a)benzimidazole-1,3(2H,5H)-dione, 5-cyclopropyl-8-fluoro-2-hydroxy-7-(1-piperazinyl)-, monohydrochloride;137858-18-5;C17H18FN5O3.ClH;SCHEMBL9304165;DTXSID50160340;GZJIMVLXISTLCK-UHFFFAOYSA-N;C17-H18-F-N5-O3.Cl-H;LS-136068;5-cyclopropyl-8-fluoro-2-hydroxy-7-(1-piperazinyl)-pyrimido[1,6-a]benzimidazole-1,3(2H,5H)-dione hydrochloride

Chemical Property of Pyrimido(1,6-a)benzimidazole-1,3(2H,5H)-dione, 5-cyclopropyl-8-fluoro-2-hydroxy-7-(1-piperazinyl)-, monohydrochloride

Chemical Property:

• Vapor Pressure: 1.35E-16mmHg at 25°C
• Boiling Point: 627.2°Cat760mmHg
• Flash Point: 333.1°C
• Density: g/cm³
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 395.1160453
• Heavy Atom Count: 27
• Complexity: 663

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC1N2C3=CC(=C(C=C3N4C2=CC(=O)N(C4=O)O)F)N5CCNCC5.Cl

Technology Process of Pyrimido(1,6-a)benzimidazole-1,3(2H,5H)-dione, 5-cyclopropyl-8-fluoro-2-hydroxy-7-(1-piperazinyl)-, monohydrochloride

There total 11 articles about Pyrimido(1,6-a)benzimidazole-1,3(2H,5H)-dione, 5-cyclopropyl-8-fluoro-2-hydroxy-7-(1-piperazinyl)-, monohydrochloride 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: 58.0%

tert-butyl 4-<5-cyclopropyl-8-fluoro-1,2,3,5-tetrahydro-2-hydroxy-1,3-dioxopyrimido<1,6-a>benzimidazol-7-yl>-1-piperazinecarboxylate (137858-32-3) → 5-cyclopropyl-8-fluoro-2-hydroxy-7-(1-piperazinyl)-pyrimido[1,6-a]benzimidazole-1,3(2H,5H)-dione hydrochloride (137858-18-5)

Guidance literature:

With trifluoroacetic acid; for 2h; Ambient temperature;

DOI:10.1021/jm00086a006

Reference yield:

active charcoal + tert-butyl 4-<5-cyclopropyl-8-fluoro-1,2,3,5-tetrahydro-2-hydroxy-1,3-dioxopyrimido<1,6-a>benzimidazol-7-yl>-1-piperazinecarboxylate (137858-32-3) → 5-cyclopropyl-8-fluoro-2-hydroxy-7-(1-piperazinyl)-pyrimido[1,6-a]benzimidazole-1,3(2H,5H)-dione hydrochloride (137858-18-5)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; water;

Reference yield:

1-Chloro-2,5-difluoro-4-nitrobenzene (578-28-9) → 5-cyclopropyl-8-fluoro-2-hydroxy-7-(1-piperazinyl)-pyrimido[1,6-a]benzimidazole-1,3(2H,5H)-dione hydrochloride (137858-18-5)

Guidance literature:

Multi-step reaction with 10 steps

1: 80 percent / triethylamine / Ambient temperature

2: 93 percent / triethylamine / 60 °C

3: 85 percent / KOH / methanol; H₂O / 3 h / 80 °C

4: 0.86 percent / NaHCO₃ / CHCl₃; H₂O / 2 h / Ambient temperature

5: 93 percent / H₂ / 5percent Pd/C / methanol

6: 15.5 percent / dimethylformamide / 1.5 h / 50 °C

7: 317 mg / H₂O; ethanol / 72 h / 50 °C

8: 61 percent / DBU / tetrahydrofuran / 2 h / 60 °C

9: 72 percent / H₂ / 10percent Pd/C / ethanol

10: 58 percent / TFA / 2 h / Ambient temperature

With potassium hydroxide; hydrogen; sodium hydrogencarbonate; 1,8-diazabicyclo[5.4.0]undec-7-ene; triethylamine; trifluoroacetic acid; palladium on activated charcoal; In tetrahydrofuran; methanol; ethanol; chloroform; water; N,N-dimethyl-formamide;

DOI:10.1021/jm00086a006

upstream raw materials:

tert-butyl 4-<5-cyclopropyl-8-fluoro-1,2,3,5-tetrahydro-2-hydroxy-1,3-dioxopyrimido<1,6-a>benzimidazol-7-yl>-1-piperazinecarboxylate

1-Chloro-2,5-difluoro-4-nitrobenzene

5-chloro-n-cyclopropyl-4-fluoro-2-nitroaniline

4-<5-cyclopropylamino)-2-fluoro-4-nitrophenyl>piperazine

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