methyl 4-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate

Systemtic Name: methyl 4-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 4-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[5-nitro-6-(4-phenyl-1-piperazinyl)-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[5-nitro-6-(4-phenylpiperazino)pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C22H22N6O4 MolecularWeight: 434.44788

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C22H22N6O4/c1-32-22(29)16-7-9-17(10-8-16)25-20-19(28(30)31)21(24-15-23-20)27-13-11-26(12-14-27)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3,(H,23,24,25)