4-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-[4-(4-methoxyphenyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-[4-(4-methoxyphenyl)piperazino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C22H22N6O5 MolecularWeight: 450.44728

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2CCN(CC2)C3=C(C(=NC=N3)NC4=CC=C(C=C4)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

COC1=CC=C(C=C1)N2CCN(CC2)C3=C(C(=NC=N3)NC4=CC=C(C=C4)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C22H22N6O5/c1-33-18-8-6-17(7-9-18)26-10-12-27(13-11-26)21-19(28(31)32)20(23-14-24-21)25-16-4-2-15(3-5-16)22(29)30/h2-9,14H,10-13H2,1H3,(H,29,30)(H,23,24,25)