6-Amino-5-[2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

Base Information

• Chemical Name: 6-Amino-5-[2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
• CAS No.: 5606-57-5
• Molecular Formula: C19H17ClN2O3
• Molecular Weight: 356.809
• DSSTox Substance ID: DTXSID90368984
• Wikidata: Q82155915

Synonyms:5606-57-5;AC1MA6Z9;DTXSID90368984

Chemical Property of 6-Amino-5-[2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

Chemical Property:

• Vapor Pressure: 3.01E-17mmHg at 25°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 461.11914658
• Heavy Atom Count: 31
• Complexity: 904

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C(=O)C2=C(N=C1SCC(=O)C3=C(N(C(=O)N(C3=O)C)C)N)SC4=C2CCCC4

Technology Process of 6-Amino-5-[2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

There total 2 articles about 6-Amino-5-[2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione 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: 80.0%

chloroformic acid ethyl ester (541-41-3) + diazepam (439-14-5) → ethyl 7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one-3-carboxylate (5606-57-5)

Guidance literature:

With triethylamine; In benzene; for 5h; Heating;

DOI:10.1002/jccs.200100133

Reference yield:

→ ethyl 7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one-3-carboxylate (5606-57-5)

Guidance literature:

7-Chloro-1-methyl-5-phenyl-2-oxo-2,3-dihydro-1H-benzo<1,4>diazepin, NaNH2 in Mineraloel, Et2CO3;

Reference yield: 80.0%

acetonitrile (75-05-8,26809-02-9) + ethyl 7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one-3-carboxylate (5606-57-5) → 3-[7'-chloro-1',3'-dihydro-1'-methyl-5'-phenyl-2'H-1',4'-benzodiazepin-2'-one-3'-yl]-3-oxopropanenitrile (678171-04-5)

Guidance literature:

With sodium hydride; In benzene; for 8h; Heating;

DOI:10.1016/S0928-0987(03)00162-3

upstream raw materials:

chloroformic acid ethyl ester

diazepam

Downstream raw materials:

3-[3'-thio-1',2',4'-triazol-5'-yl]-7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one

3-(carbothiosemicarbazide)-7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one

3-carbohydrazide-7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one

3-[7'-chloro-1',3'-dihydro-1'-methyl-5'-phenyl-2'H-1',4'-benzodiazepin-2'-one-3'-yl]-3-oxopropanenitrile

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