methyl 4-(2-chloro-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Base Information

• Chemical Name: methyl 4-(2-chloro-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
• CAS No.: 6377-03-3
• Molecular Formula: C₁₀H₁₇N₃O₂
• Molecular Weight: 211.264
• DSSTox Substance ID: DTXSID30980346
• Mol file: 6377-03-3.mol

Synonyms:6377-03-3;methyl 4-(2-chloro-4,5-dimethoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate;Oprea1_725776;DTXSID30980346;GJOLHDSHFULERW-UHFFFAOYSA-N;AKOS000354528;AKOS030257881;methyl 4-(2-chloro-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate;AB00106247-01;AN-655/13869051;SR-01000233082;SR-01000233082-1;Methyl 6-(2-chloro-4,5-dimethoxyphenyl)-4-methyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate

Chemical Property of methyl 4-(2-chloro-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Chemical Property:

• Vapor Pressure: 4.29E-08mmHg at 25°C
• Boiling Point: 444.4°Cat760mmHg
• Flash Point: 222.6°C
• Density: 1.37g/cm³
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 356.0597559
• Heavy Atom Count: 23
• Complexity: 514

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(NC(=S)N1)C2=CC(=C(C=C2Cl)OC)OC)C(=O)OC

Technology Process of methyl 4-(2-chloro-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

There total 6 articles about methyl 4-(2-chloro-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-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:

C8H15NO2S + 2-aminoacetonitrile (540-61-4) → N-(N-Acetyl-DL-leucyl)-aminoacetonitril (6377-03-3)

Guidance literature:

With hydrogenchloride; sodium hydroxide; potassium hexacyanoferrate(III); In water; water-d2; at 20 ℃; for 0.333333h; pH=9; chemoselective reaction;

DOI:10.1038/s41586-019-1371-4

Reference yield:

α-isobutyl-α-(acetylamino)acetonitrile (87783-67-3) → N-(N-Acetyl-DL-leucyl)-aminoacetonitril (6377-03-3)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium monohydrogen sulfide x-hydrate / water; water-d2 / 24 h / 20 °C / pH 9

2: sodium hydroxide; sodium monohydrogen sulfide x-hydrate; hydrogenchloride / water; water-d2 / 60 °C / pH 9

3: sodium hydroxide; potassium hexacyanoferrate(III); hydrogenchloride / water; water-d2 / 0.33 h / 20 °C / pH 9

With hydrogenchloride; sodium monohydrogen sulfide x-hydrate; sodium hydroxide; potassium hexacyanoferrate(III); In water; water-d2;

DOI:10.1038/s41586-019-1371-4

Reference yield:

C8H16N2OS → N-(N-Acetyl-DL-leucyl)-aminoacetonitril (6377-03-3)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydroxide; sodium monohydrogen sulfide x-hydrate; hydrogenchloride / water; water-d2 / 60 °C / pH 9

2: sodium hydroxide; potassium hexacyanoferrate(III); hydrogenchloride / water; water-d2 / 0.33 h / 20 °C / pH 9

With hydrogenchloride; sodium monohydrogen sulfide x-hydrate; sodium hydroxide; potassium hexacyanoferrate(III); In water; water-d2;

DOI:10.1038/s41586-019-1371-4

upstream raw materials:

acetic anhydride

α-isobutyl-α-(acetylamino)acetonitrile

2-aminoacetonitrile

α-isobutyl-α-aminoacetonitrile hydrochloride