ethyl (4S)-4-ethyl-2-oxidanylidene-6-[[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: ethyl (4S)-4-ethyl-2-oxidanylidene-6-[[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-4-ethyl-2-oxo-6-[[4-(2-pyridylmethyl)piperazin-4-ium-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-4-ethyl-2-oxo-6-[[4-(2-pyridinylmethyl)-1-piperazin-4-iumyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-4-ethyl-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-4-ethyl-2-keto-6-[[4-(2-pyridylmethyl)piperazin-4-ium-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C20H30N5O3+ MolecularWeight: 388.4839

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(=C(NC(=O)N1)CN2CC[NH+](CC2)CC3=CC=CC=N3)C(=O)OCC

Isomeric SMILES

CC[C@H]1C(=C(NC(=O)N1)CN2CC[NH+](CC2)CC3=CC=CC=N3)C(=O)OCC

InChI

InChI=1S/C20H29N5O3/c1-3-16-18(19(26)28-4-2)17(23-20(27)22-16)14-25-11-9-24(10-12-25)13-15-7-5-6-8-21-15/h5-8,16H,3-4,9-14H2,1-2H3,(H2,22,23,27)/p+1/t16-/m0/s1