methyl 2-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate

Systemtic Name: methyl 2-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 2-[[5-nitro-6-[4-(2-pyridyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzoate CAS Name: 2-[[5-nitro-6-[4-(2-pyridinyl)-1-piperazinyl]-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate Traditional Name: 2-[[5-nitro-6-[4-(2-pyridyl)piperazino]pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C21H21N7O4 MolecularWeight: 435.43594

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)C4=CC=CC=N4

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)C4=CC=CC=N4

InChI

InChI=1S/C21H21N7O4/c1-32-21(29)15-6-2-3-7-16(15)25-19-18(28(30)31)20(24-14-23-19)27-12-10-26(11-13-27)17-8-4-5-9-22-17/h2-9,14H,10-13H2,1H3,(H,23,24,25)