Ethyl (4S)-3-acetyl-6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Base Information

• Chemical Name: Ethyl (4S)-3-acetyl-6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• CAS No.: 193623-14-2
• Molecular Formula: C₁₆H₁₈N₂O₄
• Molecular Weight: 302.33
• DSSTox Substance ID: DTXSID70351253
• Wikidata: Q82127514
• Mol file: 193623-14-2.mol

Synonyms:193623-14-2;Ethyl (4S)-3-acetyl-6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ethyl (4S)-3-acetyl-6-methyl-2-oxo-4-phenyl-1,4-dihydropyrimidine-5-carboxylate;(S)-Ethyl 3-acetyl-6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate;DTXSID70351253;AKOS030241702;(S)-Ethyl3-acetyl-6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Chemical Property of Ethyl (4S)-3-acetyl-6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 79.20000
• Density: 1.214g/cm³
• LogP: 1.71440
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 302.12665706
• Heavy Atom Count: 22
• Complexity: 506

Purity/Quality:

99% ^*data from raw suppliers

Ethyl 3-acetyl-6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(NC(=O)N(C1C2=CC=CC=C2)C(=O)C)C
• Isomeric SMILES: CCOC(=O)C1=C(NC(=O)N([C@H]1C2=CC=CC=C2)C(=O)C)C

Technology Process of Ethyl (4S)-3-acetyl-6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

There total 5 articles about Ethyl (4S)-3-acetyl-6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate 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: 95.5%

ethyl 6-methyl-4-phenyl-3,4-dihydropyrimidin-2(1H)-one-5-carboxylate (123237-03-6,5395-36-8) + acetic anhydride (108-24-7) → 5-ethoxycarbonyl-6-methyl-3-acetyl-4-phenyl-3,4-dihydropyrimidin-2(1H)-one (123043-99-2,193623-14-2)

Guidance literature:

With zinc(II) chloride; Microwave irradiation;

DOI:10.13005/ojc/280259

Reference yield: 92.0%

ethyl 6-methyl-4-phenyl-3,4-dihydropyrimidin-2(1H)-one-5-carboxylate (123237-03-6,5395-36-8) + acetyl chloride (75-36-5) → 5-ethoxycarbonyl-6-methyl-3-acetyl-4-phenyl-3,4-dihydropyrimidin-2(1H)-one (123043-99-2,193623-14-2)

Guidance literature:

ethyl 6-methyl-4-phenyl-3,4-dihydropyrimidin-2(1H)-one-5-carboxylate; With n-butyllithium; In tetrahydrofuran; at -78 - 20 ℃;

acetyl chloride; In tetrahydrofuran; at -78 - 20 ℃;

With ammonium chloride; In tetrahydrofuran; at 20 ℃;

DOI:10.1016/j.tetlet.2006.09.039

Reference yield: 78.0%

5-ethoxycarbonyl-6-methyl-1,3-diacetyl-4-phenyl-3,4-dihydropyrimidin-2(1H)-one → acetamide (60-35-5) + 5-ethoxycarbonyl-6-methyl-3-acetyl-4-phenyl-3,4-dihydropyrimidin-2(1H)-one (123043-99-2,193623-14-2)

Guidance literature:

With ammonia; In tetrahydrofuran; at 20 ℃;

DOI:10.1016/j.tet.2009.10.037

upstream raw materials:

ethyl 6-methyl-4-phenyl-3,4-dihydropyrimidin-2(1H)-one-5-carboxylate

acetic anhydride

acetic acid

acetyl chloride

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