butyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]ethanoate

Systemtic Name: butyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]ethanoate Openeye Name: butyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]acetate CAS Name: 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]amino]acetic acid butyl ester IUPAC Name: butyl 2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]acetate Traditional Name: 2-[[5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]amino]acetic acid butyl ester Formula: C22H28N6O6 MolecularWeight: 472.49432

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)CNC1=NC=NC(=C1[N+](=O)[O-])N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCCCOC(=O)CNC1=NC=NC(=C1[N+](=O)[O-])N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H28N6O6/c1-2-3-10-32-19(29)12-23-21-20(28(30)31)22(25-14-24-21)27-8-6-26(7-9-27)13-16-4-5-17-18(11-16)34-15-33-17/h4-5,11,14H,2-3,6-10,12-13,15H2,1H3,(H,23,24,25)