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

Systemtic Name: ethyl (4S)-4-methyl-2-oxidanylidene-6-[[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-6-[[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-4-methyl-2-oxo-6-[[4-[(E)-3-phenylprop-2-enyl]-1-piperazin-4-iumyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-4-methyl-2-oxo-6-[[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-6-[[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]methyl]-2-keto-4-methyl-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C22H31N4O3+ MolecularWeight: 399.50654

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=O)NC1C)CN2CC[NH+](CC2)CC=CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=C(NC(=O)N[C@H]1C)CN2CC[NH+](CC2)C/C=C/C3=CC=CC=C3

InChI

InChI=1S/C22H30N4O3/c1-3-29-21(27)20-17(2)23-22(28)24-19(20)16-26-14-12-25(13-15-26)11-7-10-18-8-5-4-6-9-18/h4-10,17H,3,11-16H2,1-2H3,(H2,23,24,28)/p+1/b10-7+/t17-/m0/s1