ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-2-carboxylate

Systemtic Name: ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-2-carboxylate Openeye Name: ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzofuran-2-carboxylate CAS Name: 3-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-2-benzofurancarboxylic acid ethyl ester IUPAC Name: ethyl 3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-2-carboxylate Traditional Name: 3-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]coumarilic acid ethyl ester Formula: C20H23N4O3+ MolecularWeight: 367.42162

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=CC=CC=C2O1)C[NH+]3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

CCOC(=O)C1=C(C2=CC=CC=C2O1)C[NH+]3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C20H22N4O3/c1-2-26-19(25)18-16(15-6-3-4-7-17(15)27-18)14-23-10-12-24(13-11-23)20-21-8-5-9-22-20/h3-9H,2,10-14H2,1H3/p+1