Cas no 1849313-91-2 (2-Methyl-2-(pyrimidin-2-yl)propanenitrile)

2-Methyl-2-(pyrimidin-2-yl)propanenitrile is a versatile nitrile-based intermediate with a pyrimidine functional group, offering utility in pharmaceutical and agrochemical synthesis. Its rigid pyrimidine core enhances molecular stability, while the nitrile group provides a reactive handle for further functionalization, such as hydrolysis to carboxylic acids or conversion to heterocycles. The steric hindrance from the methyl groups can influence regioselectivity in reactions, making it valuable for tailored synthetic routes. This compound is particularly useful in the development of active ingredients requiring pyrimidine motifs, contributing to its relevance in medicinal chemistry and crop protection research. High purity grades ensure consistent performance in demanding applications.
2-Methyl-2-(pyrimidin-2-yl)propanenitrile structure
1849313-91-2 structure
Product Name:2-Methyl-2-(pyrimidin-2-yl)propanenitrile
CAS No:1849313-91-2
MF:C8H9N3
MW:147.177160978317
CID:3041735
PubChem ID:116998351
Update Time:2025-05-21

2-Methyl-2-(pyrimidin-2-yl)propanenitrile Chemical and Physical Properties

Names and Identifiers

    • 2-Methyl-2-(pyrimidin-2-yl)propanenitrile
    • 2-methyl-2-pyrimidin-2-ylpropanenitrile
    • AK545274
    • ZYC31391
    • 1849313-91-2
    • DS-19374
    • SB57355
    • CS-0095538
    • C73564
    • AKOS030632764
    • Inchi: 1S/C8H9N3/c1-8(2,6-9)7-10-4-3-5-11-7/h3-5H,1-2H3
    • InChI Key: PLZCBGHQYSALLP-UHFFFAOYSA-N
    • SMILES: N1C=CC=NC=1C(C#N)(C)C

Computed Properties

  • Exact Mass: 147.079647300g/mol
  • Monoisotopic Mass: 147.079647300g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 171
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 49.6
  • XLogP3: 0.8

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2-Methyl-2-(pyrimidin-2-yl)propanenitrile Related Literature

Additional information on 2-Methyl-2-(pyrimidin-2-yl)propanenitrile

Exploring the Properties and Applications of 2-Methyl-2-(pyrimidin-2-yl)propanenitrile (CAS No. 1849313-91-2)

2-Methyl-2-(pyrimidin-2-yl)propanenitrile (CAS No. 1849313-91-2) is a specialized organic compound that has garnered significant attention in pharmaceutical and agrochemical research. This nitrile derivative, featuring a pyrimidine ring, serves as a valuable building block in the synthesis of more complex molecules. Its molecular structure combines the reactivity of a nitrile group with the aromatic properties of a pyrimidine moiety, making it particularly useful in medicinal chemistry applications.

The compound's unique structure contributes to its role as a key intermediate in drug discovery processes. Researchers have explored its potential in developing small molecule inhibitors targeting various biological pathways. The pyrimidine component is especially noteworthy, as this heterocyclic system appears in numerous FDA-approved drugs, particularly in antiviral and anticancer therapies. The 2-methyl substitution on the propanenitrile chain adds steric effects that can influence the compound's binding properties in biological systems.

In synthetic chemistry, 2-Methyl-2-(pyrimidin-2-yl)propanenitrile demonstrates interesting reactivity patterns. The nitrile group can undergo various transformations, including hydrolysis to carboxylic acids, reduction to primary amines, or cyclization reactions to form heterocycles. These properties make it a versatile chemical building block for creating diverse molecular architectures. Recent publications highlight its use in developing kinase inhibitors, a hot topic in current pharmaceutical research addressing various disease targets.

The compound's stability and solubility characteristics have been subjects of recent studies. With increasing interest in drug-like properties and ADME optimization (Absorption, Distribution, Metabolism, and Excretion), researchers are examining how modifications to the core structure of 2-Methyl-2-(pyrimidin-2-yl)propanenitrile might improve these critical parameters. This aligns with current trends in computational chemistry and AI-assisted drug design, where predictive modeling helps identify promising candidates early in the development process.

From a commercial perspective, demand for specialty chemicals like 2-Methyl-2-(pyrimidin-2-yl)propanenitrile continues to grow, particularly in the contract research organization (CRO) and contract development and manufacturing organization (CDMO) sectors. The compound's CAS number (1849313-91-2) serves as a unique identifier in global chemical databases, facilitating procurement and regulatory compliance. Suppliers typically provide detailed certificates of analysis and material safety data sheets, though it's important to note this material is not classified as hazardous under standard handling conditions.

Recent advancements in green chemistry have influenced the synthesis approaches for such intermediates. Researchers are exploring more sustainable routes to produce 2-Methyl-2-(pyrimidin-2-yl)propanenitrile, including catalytic methods that reduce waste and energy consumption. These developments respond to the pharmaceutical industry's growing emphasis on environmentally friendly synthesis and process intensification.

Analytical characterization of 2-Methyl-2-(pyrimidin-2-yl)propanenitrile typically involves techniques like NMR spectroscopy, mass spectrometry, and HPLC purity analysis. These methods confirm the compound's identity and quality, which is crucial for research applications. The availability of high-purity material (often ≥95% by HPLC) makes it suitable for sensitive biological assays and structure-activity relationship studies.

Looking forward, the applications of 2-Methyl-2-(pyrimidin-2-yl)propanenitrile may expand into new areas of materials science. The combination of its aromatic and nitrile functionalities suggests potential in designing functional materials or coordination complexes. As research into molecular electronics and supramolecular chemistry advances, such versatile building blocks may find novel applications beyond their traditional uses in life sciences.

For researchers working with 2-Methyl-2-(pyrimidin-2-yl)propanenitrile, proper storage conditions (typically cool and dry environments) help maintain stability over extended periods. While not classified as highly reactive, standard laboratory precautions should be followed when handling any chemical substance. The compound's shelf life and stability under various conditions are frequent topics in technical inquiries from the scientific community.

The pricing and availability of 2-Methyl-2-(pyrimidin-2-yl)propanenitrile (CAS 1849313-91-2) vary depending on quantity and purity requirements. Many suppliers offer custom synthesis services and bulk quantities for industrial-scale applications. Recent market trends show increasing interest in such specialized intermediates as pharmaceutical companies expand their pipelines of targeted therapies and precision medicines.

In conclusion, 2-Methyl-2-(pyrimidin-2-yl)propanenitrile represents an important chemical tool in modern research and development. Its dual functionality and structural features make it valuable for creating diverse molecular entities with potential applications across multiple scientific disciplines. As synthetic methodologies advance and new therapeutic targets emerge, compounds like this will likely continue playing crucial roles in scientific innovation and drug discovery efforts.

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