(phenylmethyl) 5-[[6-(4-methylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]amino]pentanoate

Systemtic Name: (phenylmethyl) 5-[[6-(4-methylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]amino]pentanoate Openeye Name: benzyl 5-[[6-(4-methylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]amino]pentanoate CAS Name: 5-[[6-(4-methyl-1-piperazinyl)-5-nitro-4-pyrimidinyl]amino]pentanoic acid (phenylmethyl) ester IUPAC Name: benzyl 5-[[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]pentanoate Traditional Name: 5-[[6-(4-methylpiperazino)-5-nitro-pyrimidin-4-yl]amino]valeric acid benzyl ester Formula: C21H28N6O4 MolecularWeight: 428.48482

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=C(C(=NC=N2)NCCCCC(=O)OCC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CN1CCN(CC1)C2=C(C(=NC=N2)NCCCCC(=O)OCC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H28N6O4/c1-25-11-13-26(14-12-25)21-19(27(29)30)20(23-16-24-21)22-10-6-5-9-18(28)31-15-17-7-3-2-4-8-17/h2-4,7-8,16H,5-6,9-15H2,1H3,(H,22,23,24)