butyl 2-[[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethanoate

Systemtic Name: butyl 2-[[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethanoate Openeye Name: butyl 2-[[6-(4-benzylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]amino]acetate CAS Name: 2-[[5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]-4-pyrimidinyl]amino]acetic acid butyl ester IUPAC Name: butyl 2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]acetate Traditional Name: 2-[[6-(4-benzylpiperazino)-5-nitro-pyrimidin-4-yl]amino]acetic acid butyl ester Formula: C21H28N6O4 MolecularWeight: 428.48482

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)CNC1=NC=NC(=C1[N+](=O)[O-])N2CCN(CC2)CC3=CC=CC=C3

Isomeric SMILES

CCCCOC(=O)CNC1=NC=NC(=C1[N+](=O)[O-])N2CCN(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C21H28N6O4/c1-2-3-13-31-18(28)14-22-20-19(27(29)30)21(24-16-23-20)26-11-9-25(10-12-26)15-17-7-5-4-6-8-17/h4-8,16H,2-3,9-15H2,1H3,(H,22,23,24)