1-(4-Methyl-2-phenyl-6-sulfanyl-5-pyrimidinyl)-1-ethanone

Base Information

• Chemical Name: 1-(4-Methyl-2-phenyl-6-sulfanyl-5-pyrimidinyl)-1-ethanone
• CAS No.: 81397-23-1
• Molecular Formula: C13H12N2OS
• Molecular Weight: 244.317
• DSSTox Substance ID: DTXSID90372581
• Nikkaji Number: J367.662E
• Wikidata: Q82160368
• ChEMBL ID: CHEMBL1329471

Synonyms:81397-23-1;1-(4-methyl-2-phenyl-6-sulfanyl-5-pyrimidinyl)-1-ethanone;1-(6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone;MLS000834980;CHEMBL1329471;DTXSID90372581;REGID_for_CID_2745800;1-(4-methyl-2-phenyl-6-sulfanylpyrimidin-5-yl)ethan-1-one;HMS2811E20;1-(4-methyl-2-phenyl-6-thioxo-1,6-dihydro-5-pyrimidinyl)-1-ethanone;AKOS034833611;CCG-256183;NS-03509;SMR000461596;CS-0363606;5-Acetyl-6-methyl-2-phenylpyrimidine-4-thiol;1-(4-Mercapto-6-methyl-2-phenylpyrimidin-5-yl)ethan-1-one

Chemical Property of 1-(4-Methyl-2-phenyl-6-sulfanyl-5-pyrimidinyl)-1-ethanone

Chemical Property:

• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 244.06703418
• Heavy Atom Count: 17
• Complexity: 417

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(C(=S)N=C(N1)C2=CC=CC=C2)C(=O)C

Technology Process of 1-(4-Methyl-2-phenyl-6-sulfanyl-5-pyrimidinyl)-1-ethanone

There total 4 articles about 1-(4-Methyl-2-phenyl-6-sulfanyl-5-pyrimidinyl)-1-ethanone 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: 78.0%

4-amino-3-penten-2-one (1118-66-7) + Benzoyl isothiocyanate (532-55-8) → 1-(4-methyl-2-phenyl-6-thioxo-1,6-dihydro-5-pyrimidinyl)-1-ethanone (81397-23-1)

Guidance literature:

In acetonitrile; for 3h; Heating;

Reference yield: 30.0%

4-Aminopent-3-en-2-one (1118-66-7) + Benzoyl isothiocyanate (532-55-8) → 1-(4-methyl-2-phenyl-6-thioxo-1,6-dihydro-5-pyrimidinyl)-1-ethanone (81397-23-1)

Guidance literature:

In diethyl ether; di-isopropyl ether; at 20 ℃; for 120h;

DOI:10.1007/s00706-006-0577-y

Reference yield:

2-acetyl-3-amino-N-benzoyl-2-butenethioamide (77614-01-8) → 5-acetyl-2-phenyl-6-methyl-4-(3H)pyrimidinethione (81397-23-1)

Guidance literature:

In water; at 25 ℃; Rate constant; Mechanism; various pH;

upstream raw materials:

4-amino-3-penten-2-one

Benzoyl isothiocyanate

4-Aminopent-3-en-2-one

2-acetyl-3-amino-N-benzoyl-2-butenethioamide

Downstream raw materials:

N,N'-trimethylenebis[5-(4-methyl-6-phenyl-4-thionopyrimidine)methylketimino]nickel(II) dichloride

4,5-Dimethyl-2-phenyl-7H-thiopyrano[2,3-d]pyrimidine-6,7-dicarboxylic acid diethyl ester

4,5-Dimethyl-2,7-diphenyl-8aH-pyrrolo[3',4':5,6]thiopyrano[2,3-d]pyrimidine-6,8-dione

2-(5-Acetyl-6-methyl-2-phenyl-pyrimidin-4-ylsulfanyl)-N-m-tolyl-acetamide

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