1-[6-[[4-(2-methylpropoxycarbonyl)phenyl]amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[6-[[4-(2-methylpropoxycarbonyl)phenyl]amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-(4-isobutoxycarbonylanilino)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[6-[4-[2-methylpropoxy(oxo)methyl]anilino]-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-(4-isobutoxycarbonylanilino)-5-nitro-pyrimidin-4-yl]isonipecotic acid Formula: C21H25N5O6 MolecularWeight: 443.4531

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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-])N3CCC(CC3)C(=O)O

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)O

InChI

InChI=1S/C21H25N5O6/c1-13(2)11-32-21(29)15-3-5-16(6-4-15)24-18-17(26(30)31)19(23-12-22-18)25-9-7-14(8-10-25)20(27)28/h3-6,12-14H,7-11H2,1-2H3,(H,27,28)(H,22,23,24)