5270-94-0 | 4,6-Dimethoxypyrimidine

Packsize	Purity	Availability	Price	Discounted Price
5g	98%	in stock	$10.00	$7.00
10g	98%	in stock	$19.00	$14.00
25g	98%	in stock	$47.00	$33.00

Description

• Catalog Number: AB66395
• Chemical Name: 4,6-Dimethoxypyrimidine
• CAS Number: 5270-94-0
• Molecular Formula: C6H8N2O2
• Molecular Weight: 140.1399
• MDL Number: MFCD00955844
• SMILES: COc1ncnc(c1)OC
• NSC Number: 90418

Computed Properties

• Complexity: 89.7
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 10
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• XLogP3: 0.8

Upstream Synthesis Route

To synthesize 4,6-Dimethoxypyrimidine, the following upstream synthesis route can be employed:

1. **Malononitrile Method:**
- Begin with malononitrile and ethyl acetoacetate.
- Apply Knoevenagel condensation to form an intermediate cyanoacrylate.
- Hydrolyze the nitrile group to a carboxylic acid, followed by decarboxylation to yield the corresponding pyrimidine ring structure.

2. **Methoxylation:**
- Once the basic pyrimidine scaffold is obtained, introduce methoxy groups at positions 4 and 6.
- Typically, this is done using dimethyl sulfate or methyl iodide in the presence of a base such as potassium carbonate.

3. **Purification:**
- After the synthesis, the resultant 4,6-Dimethoxypyrimidine may be purified, often through crystallization or column chromatography to achieve the desired level of purity.

This synthetic route yields 4,6-Dimethoxypyrimidine, which is essential in various pharmaceutical applications. It's important to note that each synthesis step must be thoroughly monitored for yield, purity, and compliance with safety regulations.

Literature

• 4,6-Dimeth-oxy-2-(methyl-sulfon-yl)pyrimidine.

  Acta crystallographica. Section E, Structure reports online 20100801

• Methyl 2,6-bis-[(5-chloro-4,6-dimeth-oxy-pyrimidin-2-yl)-oxy]benzoate.

  Acta crystallographica. Section E, Structure reports online 20100701

• Methyl 2,6-bis-[(5-bromo-4,6-dimeth-oxy-pyrimidin-2-yl)-oxy]benzoate.

  Acta crystallographica. Section E, Structure reports online 20100701

• Rational design based on bioactive conformation analysis of pyrimidinylbenzoates as acetohydroxyacid synthase inhibitors by integrating molecular docking, CoMFA, CoMSIA, and DFT calculations.

  Journal of chemical information and modeling 20070101