Description

Ethyl 4-((3-chloro-4-methoxy-phenyl)methylamino)-2-((2S)-2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate (CAS: 330785-83-6) is a high-purity synthetic compound with the molecular formula C₂₀H₂₅ClN₄O₄. This specialized pyrimidine derivative features a unique chiral (S)-pyrrolidinyl-hydroxymethyl moiety, making it a valuable intermediate for pharmaceutical research and drug discovery. The compound’s structural complexity includes a 3-chloro-4-methoxybenzylamino group and an ethyl carboxylate ester, offering multiple sites for further chemical modification. With a molecular weight of 420.89 g/mol, this product is supplied as a white to off-white crystalline powder with ≥95% purity (HPLC). It is soluble in organic solvents such as DMSO and methanol but exhibits limited solubility in aqueous solutions. Proper storage at 2-8°C under inert atmosphere is recommended to maintain stability. This chemical is intended for research purposes only and is not for human or veterinary use.

Properties

• CAS Number: 330785-83-6
• Complexity: 529
• IUPAC Name: ethyl 4-[(3-chloro-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate
• InChI: InChI=1S/C20H25ClN4O4/c1-3-29-19(27)15-11-23-20(25-8-4-5-14(25)12-26)24-18(15)22-10-13-6-7-17(28-2)16(21)9-13/h6-7,9,11,14,26H,3-5,8,10,12H2,1-2H3,(H,22,23,24)/t14-/m0/s1
• InChI Key: NUTJUOHYJBWTSH-AWEZNQCLSA-N
• Exact Mass: 420.1564330
• Molecular Formula: C20H25ClN4O4
• Molecular Weight: 420.9
• SMILES: CCOC(=O)C1=CN=C(N=C1NCC2=CC(=C(C=C2)OC)Cl)N3CCC[C@H]3CO
• Topological: 96.8
• Monoisotopic Mass: 420.1564330
• Synonyms: EC 809-849-9, Ethyl 4-((3-chloro-4-methoxy-phenyl)methylamino)-2-((2S)-2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate, Ethyl 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-5-pyrimidinecarboxylate, Ethyl 4-(((3-chloro-4-methoxyphenyl)methyl)amino)-2-((2S)-2-(hydroxymethyl)-1-pyrrolidinyl)-5-pyrimidinecarboxylate, Ethyl 4-[(3-chloro-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate, 809-849-9, 330785-83-6, (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate, 5-PyriMidinecarboxylic acid,4-[[(3-chloro-4-Methoxyphenyl)Methyl]aMino]-2-[(2S)-2-(hydroxyMethyl)-1-pyrrolidinyl]-, ethyl ester, ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate, MFCD17012696, C20H25ClN4O4, ethyl (S)-4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate, SCHEMBL1679795, NUTJUOHYJBWTSH-AWEZNQCLSA-N, DTXSID501106735, AKOS015993985, GE-0219, CS-0163089, C74689, (S)-Ethyl4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate, ethyl (s)-4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)tetrahydropyrrole-1-yl)-5-pyrimidine carboxylate, ethyl 4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate

This compound serves as a key synthetic intermediate in the development of kinase inhibitors and other targeted therapeutics. Researchers utilize it in structure-activity relationship (SAR) studies due to its modifiable pyrimidine core and chiral center. The hydroxymethyl-pyrrolidine moiety makes it particularly interesting for probing enzyme active sites in medicinal chemistry applications. It has shown potential in preliminary studies as a building block for drugs targeting inflammatory pathways.

Safety and Hazards

GHS Hazard Statements

• H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

Precautionary Statements

• P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

Hazard Classes and Categories

• Skin Sens. 1 (100%)

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