4-(Dimethoxymethyl)-2-(methylthio)pyrimidine

Base Information

• Chemical Name: 4-(Dimethoxymethyl)-2-(methylthio)pyrimidine
• CAS No.: 180869-36-7
• Molecular Formula: C₈H₁₂N₂O₂S
• Molecular Weight: 200.261
• Hs Code.: 2933599090
• European Community (EC) Number: 858-317-2
• DSSTox Substance ID: DTXSID70572486
• Wikidata: Q82460847
• Mol file: 180869-36-7.mol

Synonyms:180869-36-7;4-(dimethoxymethyl)-2-(methylthio)pyrimidine;4-(dimethoxymethyl)-2-(methylsulfanyl)pyrimidine;4-(Dimethoxymethyl)-2-(methylthio)-pyrimidine;Pyrimidine, 4-(dimethoxymethyl)-2-(methylthio)-;4-(dimethoxymethyl)-2-methylsulfanylpyrimidine;2-methylthiopyrimidine-4-carboxaldehyde dimethyl acetal;MFCD08275990;SCHEMBL1914533;AMY6399;DTXSID70572486;PTYFBMBIEDVSIA-UHFFFAOYSA-N;AKOS015909747;DS-2602;SB40529;SY097769;CS-0042843;4-(Dimethoxymethyl)-2-methylsulfanyl-pyrimidine;A24696;EN300-155883;5-(4-Bromophenyl)-2-(trifluoromethyl)-3-furoicacid;Z1269115000

Chemical Property of 4-(Dimethoxymethyl)-2-(methylthio)pyrimidine

Chemical Property:

• Vapor Pressure: 0.01mmHg at 25°C
• Refractive Index: 1.534
• Boiling Point: 273.033 °C at 760 mmHg
• PKA: 0.37±0.31(Predicted)
• Flash Point: 118.927 °C
• PSA: 69.54000
• Density: 1.189 g/cm³
• LogP: 1.48990
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 200.06194880
• Heavy Atom Count: 13
• Complexity: 144

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-(Dimethoxymethyl)-2-(methylthio)pyrimidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(C1=NC(=NC=C1)SC)OC

Technology Process of 4-(Dimethoxymethyl)-2-(methylthio)pyrimidine

There total 13 articles about 4-(Dimethoxymethyl)-2-(methylthio)pyrimidine 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: 93.0%

Pyruvic aldehyde dimethyl acetal (6342-56-9) + water (7732-18-5) + N,N-dimethyl-formamide dimethyl acetal (4637-24-5) → 4-dimethoxymethyl-2-methylsulfanylpyrimidine (180869-36-7)

Guidance literature:

With sodium methylate; thiourea; methyl iodide; In methanol;

Reference yield: 93.0%

Pyruvic aldehyde dimethyl acetal (6342-56-9) + N,N-dimethyl-formamide dimethyl acetal (4637-24-5) → 4-dimethoxymethyl-2-methylsulfanylpyrimidine (180869-36-7)

Guidance literature:

With sodium methylate; thiourea; methyl iodide; In methanol; water;

Reference yield: 87.0%

Pyruvic aldehyde dimethyl acetal (6342-56-9) + N,N-dimethyl-formamide dimethyl acetal (4637-24-5) + thiourea (17356-08-0) + methyl iodide (74-88-4) → 4-dimethoxymethyl-2-methylsulfanylpyrimidine (180869-36-7)

Guidance literature:

Pyruvic aldehyde dimethyl acetal; N,N-dimethyl-formamide dimethyl acetal; thiourea; at 110 ℃; for 8h;

With sodium methylate; In methanol; at 20 ℃; for 16h;

methyl iodide; at 60 ℃; for 12h;

DOI:10.1021/jm501719e

upstream raw materials:

(E)-4-(dimethylamino)-1,1-dimethoxybut-3-en-2-one

carbamimidothioic acid methyl ester

methyl iodide

Pyruvic aldehyde dimethyl acetal

Refernces

• 1、 -. "Macrocyclic MCL-1 inhibitors and methods of use". . . Retrieved 2019/02/28.
• 2、 Divakaran, Anand,Talluri, Siva K.,Ayoub, Alex M.,Mishra, Neeraj K.,Cui, Huarui,Widen, John C.,Berndt, Norbert,Zhu, Jin-Yi,Carlson, Angela S.,Topczewski, Joseph J.,Schonbrunn, Ernst K.,Harki, Daniel A.,Pomerantz, William C. K.. "Molecular Basis for the N-Terminal Bromodomain-and-Extra-Terminal-Family Selectivity of a Dual Kinase-Bromodomain Inhibitor". . p. 9316 - 9334. Retrieved 2018/10/24.