Cas no 1352139-23-1 (5-Nitropyrimidine-2-carbonitrile)

5-Nitropyrimidine-2-carbonitrile is a nitrated pyrimidine derivative featuring a cyano group at the 2-position. This compound serves as a versatile intermediate in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and specialty materials. Its electron-deficient pyrimidine core and reactive nitrile functionality make it valuable for nucleophilic substitution reactions, cyclizations, and further functionalization. The nitro group enhances electrophilicity, facilitating transformations such as reductions or displacements. With high purity and stability under standard conditions, it is suitable for precision applications in medicinal chemistry and heterocyclic compound development. Its structural features enable efficient synthesis of complex molecules, supporting research in drug discovery and material science.
5-Nitropyrimidine-2-carbonitrile structure
1352139-23-1 structure
Product Name:5-Nitropyrimidine-2-carbonitrile
CAS No:1352139-23-1
MF:C5H2N4O2
MW:150.094979763031
CID:3162706
PubChem ID:71608694
Update Time:2025-11-07

5-Nitropyrimidine-2-carbonitrile Chemical and Physical Properties

Names and Identifiers

    • 5-Nitropyrimidine-2-carbonitrile
    • 5-Nitro-2-pyrimidinecarbonitrile
    • F81887
    • DB-207169
    • SCHEMBL20524634
    • SB13017
    • CS-0183068
    • 1352139-23-1
    • Inchi: 1S/C5H2N4O2/c6-1-5-7-2-4(3-8-5)9(10)11/h2-3H
    • InChI Key: KJAMCKSMTZEHNZ-UHFFFAOYSA-N
    • SMILES: [O-][N+](C1=CN=C(C#N)N=C1)=O

Computed Properties

  • Exact Mass: 150.01777532Da
  • Monoisotopic Mass: 150.01777532Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 194
  • 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
  • XLogP3: 0.1
  • Topological Polar Surface Area: 95.4?2

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Additional information on 5-Nitropyrimidine-2-carbonitrile

5-Nitropyrimidine-2-carbonitrile: A Comprehensive Overview

The compound 5-Nitropyrimidine-2-carbonitrile, identified by the CAS number 1352139-23-1, is a significant molecule in the field of organic chemistry. This compound has garnered attention due to its unique structural properties and potential applications in various scientific domains. The name itself suggests a pyrimidine ring with a nitro group at the 5-position and a cyano group at the 2-position, making it a derivative of pyrimidine with functional groups that enhance its reactivity and versatility.

Recent studies have highlighted the importance of 5-Nitropyrimidine-2-carbonitrile in medicinal chemistry. Researchers have explored its role as a potential building block for drug development, particularly in the design of anti-cancer agents. The nitro group is known to exhibit anti-proliferative effects, while the cyano group can enhance solubility and bioavailability. These properties make it a promising candidate for further investigation in pharmacological studies.

In terms of synthesis, 5-Nitropyrimidine-2-carbonitrile can be prepared through various methods, including nucleophilic substitution and condensation reactions. One notable approach involves the reaction of cyano-containing intermediates with nitro precursors under specific conditions. The optimization of these reaction conditions has been a focus of recent research, aiming to improve yield and purity while reducing costs.

The structural integrity of 5-Nitropyrimidine-2-carbonitrile has also been studied using advanced spectroscopic techniques such as NMR and IR spectroscopy. These studies have provided insights into the molecule's electronic structure and intermolecular interactions, which are crucial for understanding its behavior in different chemical environments.

Beyond medicinal chemistry, 5-Nitropyrimidine-2-carbonitrile has potential applications in materials science. Its ability to form stable coordination complexes makes it a candidate for use in catalysis and sensor technologies. Recent research has explored its coordination properties with transition metals, revealing its potential as a ligand in homogeneous catalysis.

In conclusion, 5-Nitropyrimidine-2-carbonitrile, CAS number 1352139-23-1, is a versatile compound with diverse applications across multiple scientific disciplines. Its unique functional groups and structural properties make it an attractive target for further research and development. As ongoing studies continue to uncover new insights into its properties and applications, this compound is poised to play an increasingly important role in both academic and industrial settings.

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