5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-(2-(difluoromethoxy)phenyl)-6-methyl-1-phenyl-2-thioxo-, ethyl ester

Base Information

• Chemical Name: 5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-(2-(difluoromethoxy)phenyl)-6-methyl-1-phenyl-2-thioxo-, ethyl ester
• CAS No.: 121112-81-0
• Molecular Formula: C21H20 F2 N2 O3 S
• Molecular Weight: 418.4569
• DSSTox Substance ID: DTXSID80923687
• Mol file: 121112-81-0.mol

Synonyms:BRN 5645181;121112-81-0;5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-(2-(difluoromethoxy)phenyl)-6-methyl-1-phenyl-2-thioxo-, ethyl ester;ethyl 6-[2-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate;C21H20F2N2O3S;DTXSID80923687;AKOS000981613;AKOS016871365;C21-H20-F2-N2-O3-S;LS-134885;Z46690063;Ethyl 4-[2-(difluoromethoxy)phenyl]-6-methyl-1-phenyl-2-sulfanyl-1,4-dihydropyrimidine-5-carboxylate

Chemical Property of 5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-(2-(difluoromethoxy)phenyl)-6-methyl-1-phenyl-2-thioxo-, ethyl ester

Chemical Property:

• Vapor Pressure: 7.37E-10mmHg at 25°C
• Boiling Point: 492.9°Cat760mmHg
• Flash Point: 251.9°C
• Density: 1.34g/cm³
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 418.11627000
• Heavy Atom Count: 29
• Complexity: 637

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(N(C(=S)NC1C2=CC=CC=C2OC(F)F)C3=CC=CC=C3)C

Technology Process of 5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-(2-(difluoromethoxy)phenyl)-6-methyl-1-phenyl-2-thioxo-, ethyl ester

There total 1 articles about 5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-(2-(difluoromethoxy)phenyl)-6-methyl-1-phenyl-2-thioxo-, ethyl ester 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: 90.0%

ethyl acetoacetate (141-97-9) + o-difluoromethoxybenzaldehyde (71653-64-0) + monophenylthiourea (103-85-5) → 4-(2-Difluoromethoxy-phenyl)-6-methyl-1-phenyl-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester (121112-81-0)

Guidance literature:

With chloro-trimethyl-silane; In N,N-dimethyl-formamide; at 20 ℃; for 48h;

DOI:10.1055/s-2007-965881

upstream raw materials:

ethyl acetoacetate

o-difluoromethoxybenzaldehyde

monophenylthiourea

Refernces

• 1、 Kastron, V. V.,Vitolin', R. O.,Kanina, E. L.,Dubur, G. Ya.,Kimenis, A. A.. "SYNTHESIS AND PHARMACOLOGICAL ACTIVITY OF FLUORINE-CONTAINING DERIVATIVES OF 1,2,3,4-TETRAHYDROPYRIMIDINE". . p. 571 - 574. Retrieved 2007/10/02.