Ethyl 4-(4-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

Base Information

• Chemical Name: Ethyl 4-(4-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
• CAS No.: 302821-62-1
• Molecular Formula: C15H17ClN2O3
• Molecular Weight: 308.765
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID40386173
• Nikkaji Number: J2.430.602J
• Mol file: 302821-62-1.mol

Synonyms:302821-62-1;ethyl 4-(4-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate;ethyl 4-(4-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate;ethyl 6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;Oprea1_487933;Oprea1_753745;DTXSID40386173;MFCD00718037;AKOS000652992;AKOS016340189;HA-0236;SB57998;UPCMLD0ENAT5288850:001;CS-0299205;EU-0035220;SR-01000403775;J-520928;SR-01000403775-1;Z47015424;ethyl4-(4-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate;1,6-Dimethyl-2-oxo-4-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid ethyl ester

Chemical Property of Ethyl 4-(4-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

Chemical Property:

• Melting Point: 124-126°
• PSA: 62.13000
• LogP: 2.45110
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 308.0927701
• Heavy Atom Count: 21
• Complexity: 456

Purity/Quality:

98%min ^*data from raw suppliers

Ethyl 4-(4-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(N(C(=O)NC1C2=CC=C(C=C2)Cl)C)C

Technology Process of Ethyl 4-(4-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

There total 3 articles about Ethyl 4-(4-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate 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: 95.0%

ethyl acetoacetate (141-97-9) + para-Chlorobenzyl alcohol (873-76-7) + N-Methylurea (598-50-5) → ethyl 4-(4-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (302821-62-1)

Guidance literature:

para-Chlorobenzyl alcohol; With Oxone; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; potassium bromide; In neat (no solvent); for 0.5h; Milling; Green chemistry;

ethyl acetoacetate; N-Methylurea; In neat (no solvent); for 3.5h; regioselective reaction; Milling; Green chemistry;

DOI:10.1002/ejoc.201501039

Reference yield: 93.0%

ethyl acetoacetate (141-97-9) + 4-chlorobenzaldehyde (104-88-1) + N-Methylurea (598-50-5) → ethyl 4-(4-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (302821-62-1)

Guidance literature:

With cerous p-toluenesulfonate tetrahydrate; at 80 ℃; for 0.45h; Green chemistry;

DOI:10.1080/00304948.2018.1525672

Reference yield: 92.0%

4-(4-chlorophenyl)-5-(ethoxycarbonyl)-6-methyl-3,4-dihydropyrimidin-2(1H)-one (5948-71-0) + methyl iodide (74-88-4) → ethyl 4-(4-chlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (302821-62-1)

Guidance literature:

4-(4-chlorophenyl)-5-(ethoxycarbonyl)-6-methyl-3,4-dihydropyrimidin-2(1H)-one; With caesium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 1h;

methyl iodide; In N,N-dimethyl-formamide; at 20 ℃; for 17h; regioselective reaction;

DOI:10.1016/j.ejmech.2012.04.043

upstream raw materials:

ethyl acetoacetate

4-chlorobenzaldehyde

N-Methylurea

4-(4-chlorophenyl)-5-(ethoxycarbonyl)-6-methyl-3,4-dihydropyrimidin-2(1H)-one

Downstream raw materials:

ethyl 4-(4-chlorophenyl)-6-({[3-cyano-4-(4-methylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]thio}methyl)-1-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ethyl 4-(4-chlorophenyl)-6-({[3-cyano-4-(2-furyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]thio}methyl)-1-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

C₁₅H₁₆BrClN₂O₃

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