pyrimidine-4-carbonitrile

Name: pyrimidine-4-carbonitrile
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CAS No. 42839-04-3
Cat. No. CS-W003442
Purity≥97%
MDL No.MFCD07787613

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Structure of 42839-04-3

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General Information

CAS No. 42839-04-3
Cat. No. CS-W003442
Purity ≥97%
MDL No. MFCD07787613
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₅H₃N₃
Molecular Weight 105.10
Synonym(s) 4-Pyrimidinecarbonitrile (7CI,9CI)
SMILES N#Cc1ccncn1

Description

Pyrimidine-4-carbonitrile serves as a key heterocyclic scaffold in medicinal chemistry, featuring a nitrile group at the 4-position that enhances reactivity for nucleophilic functionalization. This electron-deficient pyrimidine core supports efficient coupling reactions and integrates readily into bioactive molecules.

Application

Pyrimidine-4-carbonitrile serves as a versatile building block in medicinal chemistry, enabling efficient access to pyrimidine-based heterocycles via nucleophilic substitution and transition-metal-catalyzed coupling reactions. Its nitrile group provides a handle for functionalization, while the electron-deficient pyrimidine ring supports robust reactivity in C–H activation and cycloaddition processes. The compound exhibits excellent bench stability and facilitates straightforward purification, making it well-suited for scalable synthesis of API intermediates and targeted libraries.

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

TPSA 49.57
LogP 0.34828
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 0

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Pyrimidine compounds

Key Words

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pyrimidine-4-carbonitrile

CAS No. 42839-04-3

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