4-((4-Chloropyrimidin-2-yl)amino)benzonitrile

Name: 4-((4-Chloropyrimidin-2-yl)amino)benzonitrile
Brand: ChemScene
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CAS No. 244768-32-9
Cat. No. CS-0006975
Purity≥95%
MDL No.MFCD08443699

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4-((4-Chloropyrimidin-2-yl)amino)benzonitrile|CS-0006975

Structure of 244768-32-9

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General Information

CAS No. 244768-32-9
Cat. No. CS-0006975
Purity ≥95%
MDL No. MFCD08443699
Storage -20°C, sealed storage, away from moisture and light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₁H₇ClN₄
Molecular Weight 230.65
Synonym(s) 4-N[2(4-chloropyrimidinyl)]-amino benzonitrile
SMILES ClC1=CC=NC(NC2=CC=C(C#N)C=C2)=N1

Description

This 4-((4-chloropyrimidin-2-yl)amino)benzonitrile features a pyrimidine core paired with an amino-linked benzonitrile, delivering a robust scaffold for medicinal chemistry. The electron-deficient pyrimidine and nitrile group enable strong hydrogen bonding and dipole interactions, enhancing target affinity. Bench-stable and moisture-tolerant, it integrates efficiently into diverse synthetic routes.

Application

4-((4-Chloropyrimidin-2-yl)amino)benzonitrile serves as a versatile building block in medicinal chemistry, enabling the construction of pyrimidine-based heterocyclic scaffolds. The molecule combines a chloropyrimidine electrophile with a benzonitrile nucleophile, facilitating Pd-catalyzed cross-coupling reactions and nucleophilic substitution pathways. Its bench-stable structure supports efficient functionalization, purification via recrystallization, and compatibility with diverse reaction conditions common in API development workflows.

Synthesis

Route1
- In-stock
  
  189956-45-4
- ~%
- In-stock
  
  244768-32-9
References
- Bioorganic and Medicinal Chemistry Letters, , vol. 11, # 17 p. 2235 - 2239
Route2
- In-stock
  
  873-74-5
- ~%
- In-stock
  
  244768-32-9
References
- Bioorganic and Medicinal Chemistry Letters, , vol. 11, # 17 p. 2235 - 2239
Route3
- 1228671-28-0
- ~%
- In-stock
  
  244768-32-9
References
- WO2012/147091 A2, ;

Safety Information

Download SDS

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

Quality Control

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Computational Chemistry Data

TPSA 61.6
LogP 2.74528
H_Acceptors 4
H_Donors 1
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Chloride

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Aromatic heterocycle compounds Pyrimidine compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Chemical Biology Pharmaceutical Development and Drug Discovery Research Reagents Building Blocks for Pharmaceutical Ingredients

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4-((4-Chloropyrimidin-2-yl)amino)benzonitrile

CAS No. 244768-32-9

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