3,5-Di-tert-butyl-N-(1-(4-fluorophenyl)-3-methyl-6-(methylamino)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4-hydroxybenzamide

Base Information

• Chemical Name: 3,5-Di-tert-butyl-N-(1-(4-fluorophenyl)-3-methyl-6-(methylamino)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4-hydroxybenzamide
• CAS No.: 595558-86-4
• Molecular Formula: C27H33FN4O4
• Molecular Weight: 496.57
• DSSTox Substance ID: DTXSID90454497
• Nikkaji Number: J1.868.270B
• Wikidata: Q82276053
• Mol file: 595558-86-4.mol

Synonyms:595558-86-4;3,5-Di-tert-butyl-N-(1-(4-fluorophenyl)-3-methyl-6-(methylamino)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4-hydroxybenzamide;3,5-Di-tert-butyl-N-[1-(4-fluorophenyl)-3-methyl-6-(methylamino)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-4-hydroxybenzamide;DTXSID90454497;N-[1-(4-Fluorophenyl)-2,4-dioxo-3-methyl-6-(methylamino)-1,2,3,4-tetrahydropyrimidine-5-yl]-3,5-di-tert-butyl-4-hydroxybenzamide

Chemical Property of 3,5-Di-tert-butyl-N-(1-(4-fluorophenyl)-3-methyl-6-(methylamino)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4-hydroxybenzamide

Chemical Property:

• PSA: 108.85000
• LogP: 4.72690
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 496.24858371
• Heavy Atom Count: 36
• Complexity: 874

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)NC2=C(N(C(=O)N(C2=O)C)C3=CC=C(C=C3)F)NC

Technology Process of 3,5-Di-tert-butyl-N-(1-(4-fluorophenyl)-3-methyl-6-(methylamino)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4-hydroxybenzamide

There total 7 articles about 3,5-Di-tert-butyl-N-(1-(4-fluorophenyl)-3-methyl-6-(methylamino)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4-hydroxybenzamide 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:

6-amino-1,3-dimethyl-5-nitro-1H-pyrimidine-2,4-dione (3346-61-0) → 5-(3,5-di-tert-butyl-4-hydroxyphenylcarboxamido)-1-(4-fluorophenyl)-3-methyl-6-methylamino-2,4-(1H,3H)-pyrimidinedione (595558-86-4)

Guidance literature:

Multi-step reaction with 6 steps

1.1: H₂ / 5 percent Pd/C / methanol

2.1: 77 percent / Et₃N; diphenylphosphoryl chloride / ethyl acetate / 20 °C

3.1: 88 percent / propan-2-ol; H₂O / 3 h / Heating

4.1: 68 percent / NaNO₂; aq. HCl / 2 h / 20 °C

5.1: H₂ / 5 percent Pd/C / methanol / 12 h

6.1: HOBt / dimethylformamide / 1 h / 20 °C

6.2: 36 mg / EDC*HCl / dimethylformamide / 12 h

With hydrogenchloride; hydrogen; benzotriazol-1-ol; triethylamine; sodium nitrite; Diphenylphosphinic chloride; palladium on activated charcoal; In methanol; water; ethyl acetate; N,N-dimethyl-formamide; isopropyl alcohol;

DOI:10.1248/cpb.51.309

Reference yield:

6-Amino-1,3-dimethylbarbituric acid (6642-31-5) → 5-(3,5-di-tert-butyl-4-hydroxyphenylcarboxamido)-1-(4-fluorophenyl)-3-methyl-6-methylamino-2,4-(1H,3H)-pyrimidinedione (595558-86-4)

Guidance literature:

Multi-step reaction with 7 steps

1.1: NaNO₂; aq. HCl / 20 °C

2.1: H₂ / 5 percent Pd/C / methanol

3.1: 77 percent / Et₃N; diphenylphosphoryl chloride / ethyl acetate / 20 °C

4.1: 88 percent / propan-2-ol; H₂O / 3 h / Heating

5.1: 68 percent / NaNO₂; aq. HCl / 2 h / 20 °C

6.1: H₂ / 5 percent Pd/C / methanol / 12 h

7.1: HOBt / dimethylformamide / 1 h / 20 °C

7.2: 36 mg / EDC*HCl / dimethylformamide / 12 h

With hydrogenchloride; hydrogen; benzotriazol-1-ol; triethylamine; sodium nitrite; Diphenylphosphinic chloride; palladium on activated charcoal; In methanol; water; ethyl acetate; N,N-dimethyl-formamide; isopropyl alcohol;

DOI:10.1248/cpb.51.309

Reference yield:

4,5-Diamino-1,3-dimethyluracil (5440-00-6) → 5-(3,5-di-tert-butyl-4-hydroxyphenylcarboxamido)-1-(4-fluorophenyl)-3-methyl-6-methylamino-2,4-(1H,3H)-pyrimidinedione (595558-86-4)

Guidance literature:

Multi-step reaction with 5 steps

1.1: 77 percent / Et₃N; diphenylphosphoryl chloride / ethyl acetate / 20 °C

2.1: 88 percent / propan-2-ol; H₂O / 3 h / Heating

3.1: 68 percent / NaNO₂; aq. HCl / 2 h / 20 °C

4.1: H₂ / 5 percent Pd/C / methanol / 12 h

5.1: HOBt / dimethylformamide / 1 h / 20 °C

5.2: 36 mg / EDC*HCl / dimethylformamide / 12 h

With hydrogenchloride; hydrogen; benzotriazol-1-ol; triethylamine; sodium nitrite; Diphenylphosphinic chloride; palladium on activated charcoal; In methanol; water; ethyl acetate; N,N-dimethyl-formamide; isopropyl alcohol;

DOI:10.1248/cpb.51.309

upstream raw materials:

3,5-Di-tert-butyl-4-hydroxybenzoic acid

5-amino-1-(4-fluoro-phenyl)-3-methyl-6-methylamino-1H-pyrimidine-2,4-dione

6-Amino-1,3-dimethylbarbituric acid

4,5-Diamino-1,3-dimethyluracil

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