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

Systemtic Name: tert-butyl 3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]propanoate Openeye Name: tert-butyl 3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]amino]propanoate CAS Name: 3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]amino]propanoic acid tert-butyl ester IUPAC Name: tert-butyl 3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propanoate Traditional Name: 3-[[5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]amino]propionic acid tert-butyl ester Formula: C23H30N6O6 MolecularWeight: 486.5209

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CCNC1=NC=NC(=C1[N+](=O)[O-])N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC(C)(C)OC(=O)CCNC1=NC=NC(=C1[N+](=O)[O-])N2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C23H30N6O6/c1-23(2,3)35-19(30)6-7-24-21-20(29(31)32)22(26-14-25-21)28-10-8-27(9-11-28)13-16-4-5-17-18(12-16)34-15-33-17/h4-5,12,14H,6-11,13,15H2,1-3H3,(H,24,25,26)