6-chloro-N-methyl-2-(methylsulfanyl)-4-pyrimidinamine

Base Information

• Chemical Name: 6-chloro-N-methyl-2-(methylsulfanyl)-4-pyrimidinamine
• CAS No.: 478258-67-2
• Molecular Formula: C6H8ClN3S
• Molecular Weight: 189.67
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID60363385
• Wikidata: Q82147054
• ChEMBL ID: CHEMBL1717577
• Mol file: 478258-67-2.mol

Synonyms:478258-67-2;6-chloro-N-methyl-2-(methylsulfanyl)-4-pyrimidinamine;(6-Chloro-2-methylsulfanyl-pyrimidin-4-yl)-methyl-amine;6-chloro-N-methyl-2-methylsulfanylpyrimidin-4-amine;6-Chloro-N-methyl-2-(methylthio)pyrimidin-4-amine;6-chloro-N-methyl-2-(methylsulfanyl)pyrimidin-4-amine;HMS1365A18;Bionet2_000370;MLS000721331;SCHEMBL2614898;CHEMBL1717577;DTXSID60363385;REGID_for_CID_1488171;HMS2686P05;MFCD02082355;AKOS006277151;SB56373;AM100862;SMR000335405;CS-0378470;8P-854;E79023;EN300-2967153

Chemical Property of 6-chloro-N-methyl-2-(methylsulfanyl)-4-pyrimidinamine

Chemical Property:

• Boiling Point: 334.8 °C at 760 mmHg
• Flash Point: 156.3 °C
• PSA: 66.34000
• Density: 1.34 g/cm³
• LogP: 1.31550
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 189.0127461
• Heavy Atom Count: 11
• Complexity: 124

Purity/Quality:

99% ^*data from raw suppliers

(6-Chloro-2-methylsulfanyl-pyrimidin-4-yl)-methyl-amine 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CNC1=CC(=NC(=N1)SC)Cl

Technology Process of 6-chloro-N-methyl-2-(methylsulfanyl)-4-pyrimidinamine

There total 3 articles about 6-chloro-N-methyl-2-(methylsulfanyl)-4-pyrimidinamine 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: 88.0%

4,6-Dichloro-2-(methylthio)pyrimidine (6299-25-8) + methylamine hydrochloride (593-51-1) → 6-chloro-N-methyl-2-(methylthio)pyrimidin-4-amine (478258-67-2)

Guidance literature:

In isopropyl alcohol; Reflux;

DOI:10.1002/ejoc.201500625

Reference yield:

4,6-Dichloro-2-(methylthio)pyrimidine (6299-25-8) + methylamine (74-89-5) → 6-chloro-N-methyl-2-(methylthio)pyrimidin-4-amine (478258-67-2)

Guidance literature:

With ethanol;

Reference yield:

4,6-dihydroxy-2-methylmercaptopyrimidine (1979-98-2) → 6-chloro-N-methyl-2-(methylthio)pyrimidin-4-amine (478258-67-2)

Guidance literature:

Multi-step reaction with 2 steps

1: trichlorophosphate; N,N-diethylaniline / 2.5 h / Reflux

2: isopropyl alcohol / Reflux

With N,N-diethylaniline; trichlorophosphate; In isopropyl alcohol;

DOI:10.1002/ejoc.201500625

upstream raw materials:

4,6-Dichloro-2-(methylthio)pyrimidine

methylamine

4,6-dihydroxy-2-methylmercaptopyrimidine

methylamine hydrochloride

Refernces

• 1、 Lu, Tian,Lu, Haibo,Duan, Zhe,Wang, Jun,Han, Jie,Xiao, Senhao,Chen, HuanHuan,Jiang, Hao,Chen, Yu,Yang, Feng,Li, Qi,Chen, Dongying,Lin, Jin,Li, Bo,Jiang, Hualiang,Chen, Kaixian,Lu, Wenchao,Lin, Hua,Luo, Cheng. "Discovery of High-Affinity Inhibitors of the BPTF Bromodomain". . p. 12075 - 12088. Retrieved 2021/09/02.