4-[[6-[[4-(2-methylpropoxycarbonyl)phenyl]amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-[[4-(2-methylpropoxycarbonyl)phenyl]amino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-(4-isobutoxycarbonylanilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-[4-[2-methylpropoxy(oxo)methyl]anilino]-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-(4-isobutoxycarbonylanilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C22H21N5O6 MolecularWeight: 451.43204

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C22H21N5O6/c1-13(2)11-33-22(30)15-5-9-17(10-6-15)26-20-18(27(31)32)19(23-12-24-20)25-16-7-3-14(4-8-16)21(28)29/h3-10,12-13H,11H2,1-2H3,(H,28,29)(H2,23,24,25,26)