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

Systemtic Name: 1-[6-[(2-methoxy-5-methyl-phenyl)amino]-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid Openeye Name: 1-[6-(2-methoxy-5-methyl-anilino)-5-nitro-pyrimidin-4-yl]piperidine-4-carboxylic acid CAS Name: 1-[6-(2-methoxy-5-methylanilino)-5-nitro-4-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-(2-methoxy-5-methyl-anilino)-5-nitro-pyrimidin-4-yl]isonipecotic acid Formula: C18H21N5O5 MolecularWeight: 387.38984

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OC)NC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)O

Isomeric SMILES

CC1=CC(=C(C=C1)OC)NC2=NC=NC(=C2[N+](=O)[O-])N3CCC(CC3)C(=O)O

InChI

InChI=1S/C18H21N5O5/c1-11-3-4-14(28-2)13(9-11)21-16-15(23(26)27)17(20-10-19-16)22-7-5-12(6-8-22)18(24)25/h3-4,9-10,12H,5-8H2,1-2H3,(H,24,25)(H,19,20,21)