2-(Ethylthio)pyrimidine-4,6-diamine

Base Information

• Chemical Name: 2-(Ethylthio)pyrimidine-4,6-diamine
• CAS No.: 23994-93-6
• Molecular Formula: C6H10N4S
• Molecular Weight: 170.238
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID20357705
• Wikidata: Q82137734
• Mol file: 23994-93-6.mol

Synonyms:2-(Ethylthio)pyrimidine-4,6-diamine;23994-93-6;2-ethylsulfanylpyrimidine-4,6-diamine;2 ETHYLMERCAPTO-4,6-DIAMINOPYRIMIDINE;SCHEMBL3526925;DTXSID20357705;UBGJVBQNURZQEV-UHFFFAOYSA-N;YAA99493;MFCD00057347;4,6-diamino-2-ethylmercaptopyrimidine;AKOS002665543;SB57523;2-(Ethylsulfanyl)pyrimidine-4,6-diamine;DS-19176;CS-0161570;A912204

Chemical Property of 2-(Ethylthio)pyrimidine-4,6-diamine

Chemical Property:

• Melting Point: 146.5 °C(Solv: ethanol, 50% (64-17-5))
• Boiling Point: 409.0±25.0 °C(Predicted)
• PKA: 5.41±0.10(Predicted)
• PSA: 103.12000
• Density: 1.31±0.1 g/cm3(Predicted)
• LogP: 1.91540
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 170.06261751
• Heavy Atom Count: 11
• Complexity: 111

Purity/Quality:

99.90% ^*data from raw suppliers

2-(Ethylthio)pyrimidine-4,6-diamine ^*data from reagent suppliers

Safty Information:

• Statements: 22-36/37/38
• Safety Statements: 26-36

MSDS Files:

Useful:

• Canonical SMILES: CCSC1=NC(=CC(=N1)N)N

Technology Process of 2-(Ethylthio)pyrimidine-4,6-diamine

There total 4 articles about 2-(Ethylthio)pyrimidine-4,6-diamine 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: 93.4%

ethyl iodide (75-03-6) + 4,6-diamino-2-mercaptopyrimidine (1004-39-3) → 2-(ethylthio)pyrimidine-4,6-diamine (23994-93-6)

Guidance literature:

With potassium hydroxide; at 40 ℃;

DOI:10.1007/BF00759004

Reference yield: 83.0%

4,6-diamino-2-mercaptopyrimidine (1004-39-3) → 2-(ethylthio)pyrimidine-4,6-diamine (23994-93-6)

Guidance literature:

With sodium hydroxide; In methanol; at 20 ℃; for 18h;

DOI:10.1248/cpb.60.70

Reference yield:

diethyl sulfate (64-67-5) + 4,6-diaminopyrimidine-2(1H)-thione (1004-39-3) → 2-(ethylthio)pyrimidine-4,6-diamine (23994-93-6)

Guidance literature:

With sodium hydroxide;

upstream raw materials:

diethyl sulfate

4,6-diaminopyrimidine-2(1H)-thione

ethyl iodide

4,6-diamino-2-mercaptopyrimidine

Downstream raw materials:

2-(ethylthio)pyrimidine-4,5,6-triamine

2,3-Dichloro-6-(4,6-diamino-2-ethylsulfanyl-pyrimidin-5-ylazo)-benzenesulfonic acid

2,4-Dichloro-5-(4,6-diamino-2-ethylsulfanyl-pyrimidin-5-ylazo)-benzenesulfonic acid

2,5-Dichloro-4-(4,6-diamino-2-ethylsulfanyl-pyrimidin-5-ylazo)-benzenesulfonic acid

Refernces

• 1、 Mohebbi, Shohreh,Falcon-Perez, Juan Manuel,Gonzalez, Esperanza,Millet, Oscar,Mato, Jose Maria,Kobarfard, Farzad. "Synthesis, dihydrofolate reductase inhibition, anti-proliferative testing, and saturation transfer difference1H-NMR study of some new 2-substituted-4,6-diaminopyrimidine derivatives". experimental part. p. 70 - 78. Retrieved 2012/03/11.