2-methylpropyl 4-[[6-(2-methylpiperidin-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: 2-methylpropyl 4-[[6-(2-methylpiperidin-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-(2-methyl-1-piperidyl)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(2-methyl-1-piperidinyl)-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(2-methylpiperidino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C21H27N5O4 MolecularWeight: 413.47018

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCCN1C2=C(C(=NC=N2)NC3=CC=C(C=C3)C(=O)OCC(C)C)[N+](=O)[O-]

Isomeric SMILES

CC1CCCCN1C2=C(C(=NC=N2)NC3=CC=C(C=C3)C(=O)OCC(C)C)[N+](=O)[O-]

InChI

InChI=1S/C21H27N5O4/c1-14(2)12-30-21(27)16-7-9-17(10-8-16)24-19-18(26(28)29)20(23-13-22-19)25-11-5-4-6-15(25)3/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,22,23,24)