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

Systemtic Name: ethyl (4S)-6-[[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-6-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-6-[[4-(5-chloro-2-methylphenyl)-1-piperazin-1-iumyl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-6-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-keto-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C21H30ClN4O3+ MolecularWeight: 421.9409

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H29ClN4O3/c1-4-16-19(20(27)29-5-2)17(24-21(28)23-16)13-25-8-10-26(11-9-25)18-12-15(22)7-6-14(18)3/h6-7,12,16H,4-5,8-11,13H2,1-3H3,(H2,23,24,28)/p+1/t16-/m0/s1