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

Systemtic Name: ethyl 6-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-4-ium-1-yl]methyl]-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl 6-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-4-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: 6-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-4-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl 6-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-4-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: 6-[[4-(4-cyanobenzyl)-1,4-diazepan-4-ium-1-yl]methyl]-2-keto-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C21H28N5O3+ MolecularWeight: 398.47872

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=O)NC1)CN2CCC[NH+](CC2)CC3=CC=C(C=C3)C#N

Isomeric SMILES

CCOC(=O)C1=C(NC(=O)NC1)CN2CCC[NH+](CC2)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C21H27N5O3/c1-2-29-20(27)18-13-23-21(28)24-19(18)15-26-9-3-8-25(10-11-26)14-17-6-4-16(12-22)5-7-17/h4-7H,2-3,8-11,13-15H2,1H3,(H2,23,24,28)/p+1