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

Systemtic Name: 2-methylpropyl 4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-[4-(2-hydroxyethyl)piperazino]-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C21H28N6O5 MolecularWeight: 444.48422

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CCO

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CCO

InChI

InChI=1S/C21H28N6O5/c1-15(2)13-32-21(29)16-3-5-17(6-4-16)24-19-18(27(30)31)20(23-14-22-19)26-9-7-25(8-10-26)11-12-28/h3-6,14-15,28H,7-13H2,1-2H3,(H,22,23,24)