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

Systemtic Name: 2-methylpropyl 4-[[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[5-nitro-6-[2-(1-piperidyl)ethylamino]pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[5-nitro-6-[2-(1-piperidinyl)ethylamino]-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[5-nitro-6-(2-piperidinoethylamino)pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C22H30N6O4 MolecularWeight: 442.5114

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NCCN3CCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NCCN3CCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H30N6O4/c1-16(2)14-32-22(29)17-6-8-18(9-7-17)26-21-19(28(30)31)20(24-15-25-21)23-10-13-27-11-4-3-5-12-27/h6-9,15-16H,3-5,10-14H2,1-2H3,(H2,23,24,25,26)