4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid

Name: 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid
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CAS No. 641569-94-0
Cat. No. CS-0009198
Purity≥98%
MDL No.MFCD11521324

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4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid|CS-0009198

Structure of 641569-94-0

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General Information

CAS No. 641569-94-0
Cat. No. CS-0009198
Purity ≥98%
MDL No. MFCD11521324
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₇H₁₄N₄O₂
Molecular Weight 306.32
Synonym(s) Benzoic acid, 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-
SMILES O=C(O)C1=CC=C(C)C(NC2=NC=CC(C3=CC=CN=C3)=N2)=C1

Description

4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid features a fused heterocyclic core with a pyridine-substituted pyrimidine moiety, enabling strong π–π stacking and directional hydrogen bonding. The para-amino substitution enhances electron delocalization across the aromatic framework, while the methyl group provides steric modulation. This scaffold delivers high solubility in polar organic solvents and stability under standard bench conditions, making it suitable for medicinal chemistry applications requiring precise molecular recognition.

Application

4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid serves as a versatile building block for constructing bioactive heterocyclic scaffolds. Its pyridine-pyrimidine core enables robust coupling reactions, while the carboxylic acid and methyl groups offer orthogonal functionalization potential. The molecule exhibits good bench stability and facilitates efficient purification, making it well-suited for medicinal chemistry campaigns and process development in API synthesis.

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

Quality Control

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Computational Chemistry Data

TPSA 88
LogP 3.28882
H_Acceptors 5
H_Donors 2
Rotatable_Bonds 4

Other Classifications

Building Blocks Functional Group Carboxylic Acid

Building Blocks Skeleton Aromatic heterocycle compounds Pyridine compounds

Building Blocks Skeleton Aromatic heterocycle compounds Pyrimidine compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid

CAS No. 641569-94-0

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