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

Systemtic Name: ethyl (4S)-4-ethyl-6-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-4-ethyl-6-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-4-ethyl-6-[[4-(2-hydroxyphenyl)-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-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-4-ethyl-6-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-2-keto-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C20H29N4O4+ MolecularWeight: 389.46866

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(=C(NC(=O)N1)C[NH+]2CCN(CC2)C3=CC=CC=C3O)C(=O)OCC

Isomeric SMILES

CC[C@H]1C(=C(NC(=O)N1)C[NH+]2CCN(CC2)C3=CC=CC=C3O)C(=O)OCC

InChI

InChI=1S/C20H28N4O4/c1-3-14-18(19(26)28-4-2)15(22-20(27)21-14)13-23-9-11-24(12-10-23)16-7-5-6-8-17(16)25/h5-8,14,25H,3-4,9-13H2,1-2H3,(H2,21,22,27)/p+1/t14-/m0/s1