6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(3-bromanyl-4-fluoranyl-phenyl)methyl]-5-nitro-pyrimidin-4-amine

Systemtic Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(3-bromanyl-4-fluoranyl-phenyl)methyl]-5-nitro-pyrimidin-4-amine Openeye Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(3-bromo-4-fluoro-phenyl)methyl]-5-nitro-pyrimidin-4-amine CAS Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-N-[(3-bromo-4-fluorophenyl)methyl]-5-nitro-4-pyrimidinamine IUPAC Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(3-bromo-4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine Traditional Name: (3-bromo-4-fluoro-benzyl)-[5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]amine Formula: C23H22BrFN6O4 MolecularWeight: 545.360983

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C(=NC=N4)NCC5=CC(=C(C=C5)F)Br)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C(=NC=N4)NCC5=CC(=C(C=C5)F)Br)[N+](=O)[O-]

InChI

InChI=1S/C23H22BrFN6O4/c24-17-9-15(1-3-18(17)25)11-26-22-21(31(32)33)23(28-13-27-22)30-7-5-29(6-8-30)12-16-2-4-19-20(10-16)35-14-34-19/h1-4,9-10,13H,5-8,11-12,14H2,(H,26,27,28)