5-Bromo-1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

Base Information

• Chemical Name: 5-Bromo-1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• CAS No.: 830346-48-0
• Molecular Formula: C13H9BrF4N2O2
• Molecular Weight: 381.124
• European Community (EC) Number: 811-750-0
• UNII: K6ZVL4B7JA
• Mol file: 830346-48-0.mol

Synonyms:830346-48-0;5-bromo-1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione;5-Bromo-1-(2-fluoro-6-(trifluoromethyl)benzyl)-6-methylpyrimidine-2,4(1H,3H)-dione;5-bromo-1-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-1H-pyrimidine-2,4-dione;5-bromo-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2,4(1H,3H)-dione;K6ZVL4B7JA;5-Bromo-1-(2-fluoro-6-trifluoromethylbenzyl)-6-methyl-1H-pyrimidine-2,4-dione;MFCD12546646;5-bromo-1-(2-fluoro-6-(trifluoromethyl)benzyl)-4-hydroxy-6-methylpyrimidin-2(1H)-one;5-bromo-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione;2,4(1H,3H)-Pyrimidinedione, 5-bromo-1-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-6-methyl-;2,4(1H,3H)-Pyrimidinedione, 5-bromo-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-;5-Bromo-1-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione;5-Bromo-1-([2-fluoro-6-(trifluoromethyl)phenyl]methyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione;Elagolix Impurity 8;UNII-K6ZVL4B7JA;C13H9BrF4N2O2;SCHEMBL1740707;AMY16500;AKOS025404694;SB17979;AC-31343;AS-36700;SY099629;CS-0050652;5-bromo-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2.4(1H,3H)-dione

Chemical Property of 5-Bromo-1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

Chemical Property:

• Melting Point: >230°C (dec.)
• PKA: 7.83±0.40(Predicted)
• PSA: 55.12000
• Density: 1.684±0.06 g/cm3(Predicted)
• LogP: 3.22600
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly, Heated), DMSO (Slightly), Methanol (Slightly)
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 379.97835
• Heavy Atom Count: 22
• Complexity: 521

Purity/Quality:

98%, ^*data from raw suppliers

5-Bromo-1-[2-Fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2,4(1H,3H)-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=O)NC(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)Br
• Uses: 5-Bromo-1-[2-Fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2,4(1H,3H)-dione is an intermediate in the synthesis of Elagolix, a gonadotropin-releasing hormone antagonist (GnRH) used in the treatment of endometriosis.

Technology Process of 5-Bromo-1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

There total 7 articles about 5-Bromo-1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione 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: 97.5%

1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methyl-2,4(1H,3H)-pyrimidinedione (830346-47-9) → 5-bromo-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2,4-(1H,3H)-dione (830346-48-0)

Guidance literature:

With bromine; In acetic acid; at 20 ℃;

DOI:10.1021/jm8006454

Reference yield: 81.0%

5-bromo-6-methyluracil (15018-56-1) + 2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene (239087-08-2) → 5-bromo-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2,4-(1H,3H)-dione (830346-48-0)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 75 - 85 ℃;

Reference yield:

N-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}urea (830346-46-8) + ethyl 2-bromoacetoacetate (84911-18-2,609-13-2) → 5-bromo-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2,4-(1H,3H)-dione (830346-48-0)

Guidance literature:

With trimethylsilyl bromide; In N,N-dimethyl acetamide; at 0 - 80 ℃; for 16h; Inert atmosphere;

upstream raw materials:

1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methyl-2,4(1H,3H)-pyrimidinedione

N-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}urea

2-fluoro-6-(trifluoromethyl)benzonitrile

(2-fluoro-6-(trifluoromethyl) phenyl)methanamine

Downstream raw materials:

{(R)-2-[5-bromo-3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenyl-ethyl}-carbamic acid tert-butyl ester

3-[2(R)-{N-tert-butoxycarbonyl-N-methylamino}-2-phenylethyl]-5-bromo-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2,4(1H,3H)-dione

5-bromo-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methyl-3-[N-(benzyloxycarbonyl)-1(R)-1,2,3,4-tetrahydroisoquinoline]methylpyrimidine-2,4(1H,3H)-dione

C₂₇H₂₈BrF₄N₃O₅

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