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

Systemtic Name: 2-methylpropyl 4-[[6-(4-ethylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-(4-ethylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(4-ethyl-1-piperazinyl)-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(4-ethylpiperazino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C21H28N6O4 MolecularWeight: 428.48482

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=C(C(=NC=N2)NC3=CC=C(C=C3)C(=O)OCC(C)C)[N+](=O)[O-]

Isomeric SMILES

CCN1CCN(CC1)C2=C(C(=NC=N2)NC3=CC=C(C=C3)C(=O)OCC(C)C)[N+](=O)[O-]

InChI

InChI=1S/C21H28N6O4/c1-4-25-9-11-26(12-10-25)20-18(27(29)30)19(22-14-23-20)24-17-7-5-16(6-8-17)21(28)31-13-15(2)3/h5-8,14-15H,4,9-13H2,1-3H3,(H,22,23,24)