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

Systemtic Name: ethyl (6S)-4-[[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-3-ethyl-2-oxidanylidene-6-phenyl-1,6-dihydropyrimidine-5-carboxylate Openeye Name: ethyl (6S)-4-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-3-ethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate CAS Name: (6S)-4-[[4-(5-chloro-2-methylphenyl)-1-piperazin-1-iumyl]methyl]-3-ethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (6S)-4-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-3-ethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate Traditional Name: (6S)-4-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-3-ethyl-2-keto-6-phenyl-1,6-dihydropyrimidine-5-carboxylic acid ethyl ester Formula: C27H34ClN4O3+ MolecularWeight: 498.03686

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=C(C(NC1=O)C2=CC=CC=C2)C(=O)OCC)C[NH+]3CCN(CC3)C4=C(C=CC(=C4)Cl)C

Isomeric SMILES

CCN1C(=C([C@@H](NC1=O)C2=CC=CC=C2)C(=O)OCC)C[NH+]3CCN(CC3)C4=C(C=CC(=C4)Cl)C

InChI

InChI=1S/C27H33ClN4O3/c1-4-32-23(18-30-13-15-31(16-14-30)22-17-21(28)12-11-19(22)3)24(26(33)35-5-2)25(29-27(32)34)20-9-7-6-8-10-20/h6-12,17,25H,4-5,13-16,18H2,1-3H3,(H,29,34)/p+1/t25-/m0/s1