(5E)-5-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylidene}-1-(2-methylphenyl)-2-sulfanylpyrimidine-4,6(1H,5H)-dione

Base Information

• Chemical Name: (5E)-5-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylidene}-1-(2-methylphenyl)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
• CAS No.: 6166-81-0
• Molecular Formula: C9H13 N3 O
• Molecular Weight: 416.4955
• DSSTox Substance ID: DTXSID20417530
• Wikidata: Q82227517

Synonyms:STK602839;6166-81-0;DTXSID20417530;SMSF0016084;AKOS003222297;AKOS005539259;CB06681;BIM-0004498.P001;(5E)-5-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylidene}-1-(2-methylphenyl)-2-sulfanylpyrimidine-4,6(1H,5H)-dione

Chemical Property of (5E)-5-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylidene}-1-(2-methylphenyl)-2-sulfanylpyrimidine-4,6(1H,5H)-dione

Chemical Property:

• PSA: 102.81000
• Density: 1.3g/cm³
• LogP: 3.96970
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 416.13069707
• Heavy Atom Count: 30
• Complexity: 739

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CC=C1N2C(=O)C(=CC3=C(N(C(=C3)C)C4=CN=CC=C4)C)C(=O)NC2=S
• Isomeric SMILES: CC1=CC=CC=C1N2C(=O)/C(=C/C3=C(N(C(=C3)C)C4=CN=CC=C4)C)/C(=O)NC2=S

Technology Process of (5E)-5-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylidene}-1-(2-methylphenyl)-2-sulfanylpyrimidine-4,6(1H,5H)-dione

There total 2 articles about (5E)-5-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylidene}-1-(2-methylphenyl)-2-sulfanylpyrimidine-4,6(1H,5H)-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: 94.0%

benzyl-methyl-amine (103-67-3) + 1H-benzotriazole-1-carboxamidine hydrochloride (19503-22-1) → 1-Benzyloxy-1-methyl-guanidin (6166-81-0)

Guidance literature:

With triethylamine; In acetonitrile; at 60 ℃; for 6h;

DOI:10.1016/j.tetlet.2004.10.114

Reference yield:

S-Methylisothiourea sulfate (867-44-7,147895-43-0) + O-benzyl-N-methylhydroxylamine hydrochloride (71925-14-9) → 1-Benzyloxy-1-methyl-guanidin (6166-81-0)

Guidance literature:

With sodium hydroxide;

DOI:10.1021/jm00328a009

upstream raw materials:

S-Methylisothiourea sulfate

O-benzyl-N-methylhydroxylamine hydrochloride

benzyl-methyl-amine

1H-benzotriazole-1-carboxamidine hydrochloride

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