4-(Methylamino)-2-(methylthio)-5-pyrimidinecarboxylic acid

Base Information

• Chemical Name: 4-(Methylamino)-2-(methylthio)-5-pyrimidinecarboxylic acid
• CAS No.: 863028-98-2
• Molecular Formula: C7H9N3O2S
• Molecular Weight: 199.233
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID00593245
• Wikidata: Q82487686
• Mol file: 863028-98-2.mol

Synonyms:4-(Methylamino)-2-(methylthio)-5-pyrimidinecarboxylic acid;863028-98-2;4-(methylamino)-2-methylsulfanylpyrimidine-5-carboxylic acid;4-(Methylamino)-2-(methylsulfanyl)pyrimidine-5-carboxylic acid;6-(METHYLIMINO)-2-(METHYLTHIO)-1,6-DIHYDROPYRIMIDINE-5-CARBOXYLIC ACID;SCHEMBL16370470;4-(Methylamino)-2-(methylthio)-5-pyrimidinecarboxylicacid;DTXSID00593245;MFCD11617313;AKOS006317701;DS-2673;SB55997;DB-076594;CS-0061722;W18007;A863250;4-(methylamino)-2-(methylthio)pyrimidine-5-carboxylic acid

Chemical Property of 4-(Methylamino)-2-(methylthio)-5-pyrimidinecarboxylic acid

Chemical Property:

• Vapor Pressure: 4.55E-08mmHg at 25°C
• Boiling Point: 427.5°C at 760 mmHg
• PKA: 1.23±0.36(Predicted)
• Flash Point: 212.3°C
• PSA: 100.41000
• Density: 1.41g/cm³
• LogP: 1.01140
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 199.04154771
• Heavy Atom Count: 13
• Complexity: 191

Purity/Quality:

97% ^*data from raw suppliers

4-(Methylamino)-2-(methylthio)-5-pyrimidinecarboxylicacid 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CNC1=NC(=NC=C1C(=O)O)SC

Technology Process of 4-(Methylamino)-2-(methylthio)-5-pyrimidinecarboxylic acid

There total 2 articles about 4-(Methylamino)-2-(methylthio)-5-pyrimidinecarboxylic acid 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%

4-methylamino-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester (76360-82-2) → 4-methylamino-2-methylsulfanylpyrimidine-5-carboxylic acid (863028-98-2)

Guidance literature:

With sodium hydroxide; In ethanol; at 50 ℃; for 1h;

DOI:10.1016/j.bmc.2005.05.033

Reference yield:

4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester (5909-24-0) → 4-methylamino-2-methylsulfanylpyrimidine-5-carboxylic acid (863028-98-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 84 percent / toluene / 8 h / Heating

2: 94 percent / NaOH / ethanol / 1 h / 50 °C

With sodium hydroxide; In ethanol; toluene;

DOI:10.1016/j.bmc.2005.05.033

Reference yield: 82.0%

4-methylamino-2-methylsulfanylpyrimidine-5-carboxylic acid (863028-98-2) + t-butyl 3-amino-4-methylphenylcarbamate (660838-05-1) → tert-butyl 4-methyl-3-(4-(methylamino)-2-(methylthio)-pyrimidine-5-carboxamido)phenylcarbamate

Guidance literature:

With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20 ℃; for 20h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.5b01618 DOI:10.1021/acs.jmedchem.6b01413

upstream raw materials:

4-methylamino-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester

4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester

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