Description

4-[(3-Chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)-pyrrolidin-1-yl]pyrimidine-5-carboxylic acid (CAS No. 330785-84-7) is a high-purity synthetic compound with the molecular formula C₁₈H₂₁ClN₄O₄. This pyrimidine derivative is designed for advanced research applications, particularly in medicinal chemistry and drug discovery. The compound features a stereospecific (S)-configuration at the hydroxymethyl-pyrrolidine moiety, ensuring precise biochemical interactions. Its unique structure, combining a chloro-methoxybenzylamino group with a carboxylic acid-functionalized pyrimidine core, makes it valuable for targeted studies in enzyme inhibition and receptor modulation. Supplied as a lyophilized powder with ≥95% purity (HPLC), this product is ideal for pharmaceutical R&D, high-throughput screening, and structure-activity relationship (SAR) studies. Store at -20°C under inert conditions for optimal stability.

Properties

• CAS Number: 330785-84-7
• Complexity: 500
• IUPAC Name: 4-[(3-chloro-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
• InChI: InChI=1S/C18H21ClN4O4/c1-27-15-5-4-11(7-14(15)19)8-20-16-13(17(25)26)9-21-18(22-16)23-6-2-3-12(23)10-24/h4-5,7,9,12,24H,2-3,6,8,10H2,1H3,(H,25,26)(H,20,21,22)/t12-/m0/s1
• InChI Key: KJYHORVTWSYSQP-LBPRGKRZSA-N
• Exact Mass: 392.1251329
• Molecular Formula: C18H21ClN4O4
• Molecular Weight: 392.8
• SMILES: COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)O)N3CCC[C@H]3CO)Cl
• Topological: 108
• Monoisotopic Mass: 392.1251329
• Synonyms: EC 807-887-0, 4-[[(3-Chloro-4-methoxyphenyl)methyl]amino]-2-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-5-pyrimidinecarboxylic acid, 4-((3-Chloro-4-methoxybenzyl)amino)-2-((2S)-2-(hydroxymethyl)-pyrrolidin-1-yl)pyrimidine-5-carboxylic acid, 4-[(3-Chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)-pyrrolidin-1-yl]pyrimidine-5-carboxylic acid, 4-(((3-Chloro-4-methoxyphenyl)methyl)amino)-2-((2S)-2-(hydroxymethyl)-1-pyrrolidinyl)-5-pyrimidinecarboxylic acid, 807-887-0, 330785-84-7, (S)-4-((3-Chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylic acid, 5-PyriMidinecarboxylic acid, 4-[[(3-chloro-4-Methoxyphenyl)Methyl]aMino]-2-[(2S)-2-(hydroxyMethyl)- 1-pyrrolidinyl]-, (S)-4-(3-chloro-4-methoxybenzylamino)-5-carboxy-2-(2-hydroxymethyl-1-pyrrolidinyl)pyrimidine, KJYHORVTWSYSQP-LBPRGKRZSA-N, 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid, C18H21ClN4O4, SCHEMBL1679522, DTXSID50736468, AKOS022175110, DS-6515, AC-27746, DB-357761, CS-0150580, C74690, (S)-4-((3-Chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylicacid, (s)-4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)tetrahydropyrrole-1-yl)-5-pyrimidine carboxylic acid, 4-{[(3-Chloro-4-methoxyphenyl)methyl]amino}-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid

This compound serves as a key intermediate in the synthesis of small-molecule therapeutics targeting protein kinases and GPCRs. Researchers utilize its chiral pyrrolidine scaffold for developing selective enzyme inhibitors in oncology and metabolic disorder research. The carboxylic acid moiety enables facile conjugation to biomolecules for probe development in chemical biology studies. Its structural features make it particularly relevant for investigating allosteric modulation of purinergic receptors.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Precautionary Statements

• P264, P270, P301+P317, P330, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)

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