N-(4-fluorobenzyl)-1-(5-((2-(4-fluorobenzylthio)-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)methyl)-4-((4'-(trifluoromethyl)biphenyl-4-yl)methyl)-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanaminium bromide

Base Information

• Chemical Name: N-(4-fluorobenzyl)-1-(5-((2-(4-fluorobenzylthio)-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)methyl)-4-((4'-(trifluoromethyl)biphenyl-4-yl)methyl)-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanaminium bromide
• CAS No.: 1417527-50-4
• Molecular Formula: Br*C₄₁H₃₈F₅N₆OS
• Molecular Weight: 837.754

Synonyms:

Chemical Property of N-(4-fluorobenzyl)-1-(5-((2-(4-fluorobenzylthio)-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)methyl)-4-((4'-(trifluoromethyl)biphenyl-4-yl)methyl)-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanaminium bromide

Chemical Property:

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

Technology Process of N-(4-fluorobenzyl)-1-(5-((2-(4-fluorobenzylthio)-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)methyl)-4-((4'-(trifluoromethyl)biphenyl-4-yl)methyl)-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanaminium bromide

There total 13 articles about N-(4-fluorobenzyl)-1-(5-((2-(4-fluorobenzylthio)-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)methyl)-4-((4'-(trifluoromethyl)biphenyl-4-yl)methyl)-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanaminium bromide 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:

1-((5-((dimethylamino)methyl)-4-((4'-(trifluoromethyl)biphenyl-4-yl)methyl)-4H-1,2,4-triazol-3-yl)methyl)-2-(4-fluorobenzylthio)-6,7-dihydro-1H-cyclopenta[d]pyrimidin-4(5H)-one (1417527-49-1) + 4-Fluorobenzyl bromide (459-46-1) → N-(4-fluorobenzyl)-1-(5-((2-(4-fluorobenzylthio)-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)methyl)-4-((4'-(trifluoromethyl)biphenyl-4-yl)methyl)-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanaminium bromide (1417527-50-4)

Guidance literature:

In acetone; for 1h; Reflux;

DOI:10.1016/j.bmcl.2013.01.029

Reference yield:

4-bromobenzyl isothiocyanate (2076-56-4) → N-(4-fluorobenzyl)-1-(5-((2-(4-fluorobenzylthio)-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)methyl)-4-((4'-(trifluoromethyl)biphenyl-4-yl)methyl)-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanaminium bromide (1417527-50-4)

Guidance literature:

Multi-step reaction with 12 steps

1.1: potassium carbonate / ethanol / 2 h / Reflux

1.2: 1 h / Reflux

2.1: acetic acid; dihydrogen peroxide / water; dichloromethane / 1.5 h / 20 - 35 °C

3.1: caesium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / 1,4-dioxane / 18 h / Reflux

4.1: diphenylphosphoranyl azide; 1,8-diazabicyclo[5.4.0]undec-7-ene / tetrahydrofuran / 3 h / Reflux

5.1: hydrogen; palladium 10% on activated carbon / ethanol / 12 h / 20 °C / 760.05 Torr

6.1: tetraethoxy orthosilicate / ethanol / 5 h / Reflux

7.1: N,N-dimethyl-formamide / 4 h / 140 °C / Inert atmosphere

8.1: water / 1,4-dioxane / 8 h / Reflux

9.1: potassium iodide; 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / 5 h / 20 °C

10.1: manganese(IV) oxide / 1,4-dioxane / 3 h / 70 °C

11.1: sodium tris(acetoxy)borohydride; N-ethyl-N,N-diisopropylamine / dichloromethane / 2 h / 20 °C

12.1: acetone / 1 h / Reflux

With manganese(IV) oxide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; tetraethoxy orthosilicate; palladium 10% on activated carbon; diphenylphosphoranyl azide; water; hydrogen; dihydrogen peroxide; sodium tris(acetoxy)borohydride; potassium carbonate; caesium carbonate; acetic acid; 1,8-diazabicyclo[5.4.0]undec-7-ene; N-ethyl-N,N-diisopropylamine; potassium iodide; In tetrahydrofuran; 1,4-dioxane; ethanol; dichloromethane; water; N,N-dimethyl-formamide; acetone; acetonitrile;

DOI:10.1016/j.bmcl.2013.01.029

Reference yield:

(4-(4-bromobenzyl)-5-mercapto-4H-1,2,4-triazol-3-yl)methanol (1417528-38-1) → N-(4-fluorobenzyl)-1-(5-((2-(4-fluorobenzylthio)-4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)methyl)-4-((4'-(trifluoromethyl)biphenyl-4-yl)methyl)-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanaminium bromide (1417527-50-4)

Guidance literature:

Multi-step reaction with 11 steps

1: acetic acid; dihydrogen peroxide / water; dichloromethane / 1.5 h / 20 - 35 °C

2: caesium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / 1,4-dioxane / 18 h / Reflux

3: diphenylphosphoranyl azide; 1,8-diazabicyclo[5.4.0]undec-7-ene / tetrahydrofuran / 3 h / Reflux

4: hydrogen; palladium 10% on activated carbon / ethanol / 12 h / 20 °C / 760.05 Torr

5: tetraethoxy orthosilicate / ethanol / 5 h / Reflux

6: N,N-dimethyl-formamide / 4 h / 140 °C / Inert atmosphere

7: water / 1,4-dioxane / 8 h / Reflux

8: potassium iodide; 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / 5 h / 20 °C

9: manganese(IV) oxide / 1,4-dioxane / 3 h / 70 °C

10: sodium tris(acetoxy)borohydride; N-ethyl-N,N-diisopropylamine / dichloromethane / 2 h / 20 °C

11: acetone / 1 h / Reflux

With manganese(IV) oxide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; tetraethoxy orthosilicate; palladium 10% on activated carbon; diphenylphosphoranyl azide; water; hydrogen; dihydrogen peroxide; sodium tris(acetoxy)borohydride; caesium carbonate; acetic acid; 1,8-diazabicyclo[5.4.0]undec-7-ene; N-ethyl-N,N-diisopropylamine; potassium iodide; In tetrahydrofuran; 1,4-dioxane; ethanol; dichloromethane; water; N,N-dimethyl-formamide; acetone; acetonitrile;

DOI:10.1016/j.bmcl.2013.01.029

upstream raw materials:

4-bromobenzyl isothiocyanate

(4-(4-bromobenzyl)-5-mercapto-4H-1,2,4-triazol-3-yl)methanol

(4-(4-bromobenzyl)-4H-1,2,4-triazol-3-yl)methanol

(4-((4'-(trifluoromethyl)biphenyl-4-yl)methyl)-4H-1,2,4-triazol-3-yl)methanol

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