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

Systemtic Name: ethyl (4S)-4-ethyl-6-[[4-(2-methylphenyl)piperazin-1-ium-1-yl]methyl]-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-4-ethyl-6-[[4-(o-tolyl)piperazin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-4-ethyl-6-[[4-(2-methylphenyl)-1-piperazin-1-iumyl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-4-ethyl-6-[[4-(2-methylphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-4-ethyl-2-keto-6-[[4-(o-tolyl)piperazin-1-ium-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C21H31N4O3+ MolecularWeight: 387.49584

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(=C(NC(=O)N1)C[NH+]2CCN(CC2)C3=CC=CC=C3C)C(=O)OCC

Isomeric SMILES

CC[C@H]1C(=C(NC(=O)N1)C[NH+]2CCN(CC2)C3=CC=CC=C3C)C(=O)OCC

InChI

InChI=1S/C21H30N4O3/c1-4-16-19(20(26)28-5-2)17(23-21(27)22-16)14-24-10-12-25(13-11-24)18-9-7-6-8-15(18)3/h6-9,16H,4-5,10-14H2,1-3H3,(H2,22,23,27)/p+1/t16-/m0/s1