2-((6-Chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile

Name: 2-((6-Chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile
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CAS No. 865758-96-9
Cat. No. CS-M2296
Purity≥98%
MDL No.MFCD11558902

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2-((6-Chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile|CS-M2296

Structure of 865758-96-9

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Description

This pyrimidinone derivative features a chlorinated, methyl-substituted core paired with a benzonitrile group tethered via a methylene linker. The electron-deficient pyrimidinone scaffold enhances reactivity in synthetic transformations, while the nitrile moiety offers versatility for downstream functionalization. Bench-stable and moisture-tolerant, it serves as a key intermediate in medicinal chemistry campaigns targeting kinase inhibitors and antiviral agents.

Application

2-((6-Chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile serves as a versatile building block for the synthesis of dihydropyrimidine-based heterocycles. Its pendant nitrile group enables further functionalization via nucleophilic addition or cyclization, while the 6-chloro substituent facilitates downstream cross-coupling reactions. The molecule exhibits bench stability and compatibility with standard purification methods, making it suitable for medicinal chemistry campaigns and API intermediate development.

General Information

CAS No. 865758-96-9
Cat. No. CS-M2296
Purity ≥98%
MDL No. MFCD11558902
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₃H₁₀ClN₃O₂
Molecular Weight 275.69
Synonym(s) Benzonitrile,2-[(6-chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl)methyl]-
SMILES N#CC1=CC=CC=C1CN(C(N2C)=O)C(Cl)=CC2=O

Computational Chemistry Data

TPSA 67.79
LogP 1.12038
H_Acceptors 5
H_Donors 0
Rotatable_Bonds 2

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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Other Classifications

Bioactive Molecules Natural Products

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

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2-((6-Chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile

CAS No. 865758-96-9

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