4-Methyl-2-(methylthio)-5-pyrimidinecarbonitrile

Base Information

• Chemical Name: 4-Methyl-2-(methylthio)-5-pyrimidinecarbonitrile
• CAS No.: 89079-62-9
• Molecular Formula: C₇H₇N₃S
• Molecular Weight: 165.219
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID30518926
• Wikidata: Q82381789
• Mol file: 89079-62-9.mol

Synonyms:89079-62-9;4-METHYL-2-(METHYLTHIO)-5-PYRIMIDINECARBONITRILE;4-Methyl-2-(methylthio)pyrimidine-5-carbonitrile;4-methyl-2-methylsulfanylpyrimidine-5-carbonitrile;MFCD14585003;4-Methyl-2-(methylsulfanyl)pyrimidine-5-carbonitrile;5-Pyrimidinecarbonitrile, 4-methyl-2-(methylthio)-;DTXSID30518926;AKOS015950539;SB11666;CS-11156;SY007108;CS-0037674;A861316

Chemical Property of 4-Methyl-2-(methylthio)-5-pyrimidinecarbonitrile

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 326.216oC at 760 mmHg
• Flash Point: 151.09oC
• PSA: 74.87000
• Density: 1.25g/cm3
• LogP: 1.37858
• Storage Temp.: 2-8°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 165.03606841
• Heavy Atom Count: 11
• Complexity: 174

Purity/Quality:

98%min ^*data from raw suppliers

4-Methyl-2-(methylthio)-5-pyrimidinecarbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC(=NC=C1C#N)SC

Technology Process of 4-Methyl-2-(methylthio)-5-pyrimidinecarbonitrile

There total 3 articles about 4-Methyl-2-(methylthio)-5-pyrimidinecarbonitrile 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: 83.0%

5-cyano-4-methyl-2-methylthio-3,4-dihydropyrimidine (89079-60-7) → 5-cyano-4-methyl-2-methylthiopyrimidine (89079-62-9)

Guidance literature:

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In benzene; Ambient temperature;

Reference yield:

2-(methylsulfanyl)pyrimidine-5-carbonitrile (38275-43-3) → 5-cyano-4-methyl-2-methylthiopyrimidine (89079-62-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 54 percent / diethyl ether / 0.17 h / Ambient temperature

2: 83 percent / 2,3-dichloro-5,6-dicyanobenzoquinone / benzene / Ambient temperature

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In diethyl ether; benzene;

Reference yield:

4-chloro-5-cyano-2-methylthiopyrimidine (33089-15-5) → 5-cyano-4-methyl-2-methylthiopyrimidine (89079-62-9)

Guidance literature:

Multi-step reaction with 3 steps

1: 67 percent / Zn, CH₃COOH / ethanol; H₂O / 4.5 h / Ambient temperature

2: 54 percent / diethyl ether / 0.17 h / Ambient temperature

3: 83 percent / 2,3-dichloro-5,6-dicyanobenzoquinone / benzene / Ambient temperature

With acetic acid; 2,3-dicyano-5,6-dichloro-p-benzoquinone; zinc; In diethyl ether; ethanol; water; benzene;

upstream raw materials:

5-cyano-4-methyl-2-methylthio-3,4-dihydropyrimidine

2-(methylsulfanyl)pyrimidine-5-carbonitrile

4-chloro-5-cyano-2-methylthiopyrimidine

Refernces