ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propylcarbamoylamino]benzoate

Systemtic Name: ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propylcarbamoylamino]benzoate Openeye Name: ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propylcarbamoylamino]benzoate CAS Name: 4-[[oxo-[3-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]propylamino]methyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propylcarbamoylamino]benzoate Traditional Name: 4-[3-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]propylcarbamoylamino]benzoic acid ethyl ester Formula: C21H29N6O3+ MolecularWeight: 413.49336

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)NCCC[NH+]2CCN(CC2)C3=NC=CC=N3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)NCCC[NH+]2CCN(CC2)C3=NC=CC=N3

InChI

InChI=1S/C21H28N6O3/c1-2-30-19(28)17-5-7-18(8-6-17)25-21(29)24-11-4-12-26-13-15-27(16-14-26)20-22-9-3-10-23-20/h3,5-10H,2,4,11-16H2,1H3,(H2,24,25,29)/p+1