4-[[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitro-pyrimidin-4-yl]-(3-methylbutan-2-yl)amino]methyl]benzoic acid

Systemtic Name: 4-[[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitro-pyrimidin-4-yl]-(3-methylbutan-2-yl)amino]methyl]benzoic acid Openeye Name: 4-[[1,2-dimethylpropyl-[6-(4-ethoxycarbonyl-1-piperidyl)-5-nitro-pyrimidin-4-yl]amino]methyl]benzoic acid CAS Name: 4-[[[6-(4-ethoxycarbonyl-1-piperidinyl)-5-nitro-4-pyrimidinyl]-(3-methylbutan-2-yl)amino]methyl]benzoic acid IUPAC Name: 4-[[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(3-methylbutan-2-yl)amino]methyl]benzoic acid Traditional Name: 4-[[[6-(4-carbethoxypiperidino)-5-nitro-pyrimidin-4-yl]-(1,2-dimethylpropyl)amino]methyl]benzoic acid Formula: C25H33N5O6 MolecularWeight: 499.55942

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)N(CC3=CC=C(C=C3)C(=O)O)C(C)C(C)C)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)N(CC3=CC=C(C=C3)C(=O)O)C(C)C(C)C)[N+](=O)[O-]

InChI

InChI=1S/C25H33N5O6/c1-5-36-25(33)20-10-12-28(13-11-20)22-21(30(34)35)23(27-15-26-22)29(17(4)16(2)3)14-18-6-8-19(9-7-18)24(31)32/h6-9,15-17,20H,5,10-14H2,1-4H3,(H,31,32)