4(1H)-Pyrimidinone, 2-((2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)amino)-5-((3,4,5-trimethoxyphenyl)methyl)-, dihydrochloride

Base Information

• Chemical Name: 4(1H)-Pyrimidinone, 2-((2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)amino)-5-((3,4,5-trimethoxyphenyl)methyl)-, dihydrochloride
• CAS No.: 70311-23-8
• Molecular Formula: C21H27 N5 O4 S . 2 Cl H
• Molecular Weight: 518.4571
• DSSTox Substance ID: DTXSID80220587
• Mol file: 70311-23-8.mol

Synonyms:4(1H)-Pyrimidinone, 2-((2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)amino)-5-((3,4,5-trimethoxyphenyl)methyl)-, dihydrochloride;70311-23-8;C21H27N5O4S.2ClH;SCHEMBL11036477;DTXSID80220587;C21-H27-N5-O4-S.2Cl-H;LS-135979

Chemical Property of 4(1H)-Pyrimidinone, 2-((2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)amino)-5-((3,4,5-trimethoxyphenyl)methyl)-, dihydrochloride

Chemical Property:

• Vapor Pressure: 1.83E-20mmHg at 25°C
• Boiling Point: 710.8°C at 760 mmHg
• Flash Point: 383.7°C
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 517.1317310
• Heavy Atom Count: 33
• Complexity: 648

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC(=C(C(=C3)OC)OC)OC.Cl.Cl

Technology Process of 4(1H)-Pyrimidinone, 2-((2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)amino)-5-((3,4,5-trimethoxyphenyl)methyl)-, dihydrochloride

There total 7 articles about 4(1H)-Pyrimidinone, 2-((2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)amino)-5-((3,4,5-trimethoxyphenyl)methyl)-, dihydrochloride 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: 38.0%

5-(3,4,5-trimethoxybenzyl)-2-methylthio-4-pyrimidone (70311-22-7) + 4-{[(2-aminoethyl)thio]methyl}-5-methylimidazole (38585-67-0) → 2-[2-(5-methyl-4-imidazolylmethylthio)-ethylamino]-5-(3,4,5-trimethoxybenzyl)-4-pyrimidone dihydrochloride (70311-23-8)

Guidance literature:

at 140 - 150 ℃; for 5h;

DOI:10.1016/0223-5234(88)90167-5

Reference yield:

2-nitroamino-5-(3,4,5-trimethoxybenzyl)-4-pyrimidone + 4-{[(2-aminoethyl)thio]methyl}-5-methylimidazole (38585-67-0) → 2-[2-(5-methyl-4-imidazolylmethylthio)-ethylamino]-5-(3,4,5-trimethoxybenzyl)-4-pyrimidone dihydrochloride (70311-23-8)

Guidance literature:

With hydrogenchloride; In ethanol;

Reference yield:

ethyl (E)-3-(3,4,5-trimethoxyphenyl)acrylate (1878-29-1,30273-65-5,31892-98-5) → 2-[2-(5-methyl-4-imidazolylmethylthio)-ethylamino]-5-(3,4,5-trimethoxybenzyl)-4-pyrimidone dihydrochloride (70311-23-8)

Guidance literature:

Multi-step reaction with 5 steps

1: hydrogen / 5percent Pd/C / ethanol

2: sodium wire / diethyl ether / 18 h / Ambient temperature

3: ethanol / 7 h / Heating

4: 90 percent / aq. NaOH / ethanol / 60 °C

5: 38 percent / 5 h / 140 - 150 °C

With sodium hydroxide; hydrogen; sodium; palladium on activated charcoal; In diethyl ether; ethanol;

DOI:10.1016/0223-5234(88)90167-5

upstream raw materials:

5-(3,4,5-trimethoxybenzyl)-2-methylthio-4-pyrimidone

4-{[(2-aminoethyl)thio]methyl}-5-methylimidazole

ethyl (E)-3-(3,4,5-trimethoxyphenyl)acrylate

3-(3,4,5-trimethoxyphenyl)propionic acid ethyl ester