6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine

Systemtic Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine Openeye Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine CAS Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-N-(4-phenoxyphenyl)-4-pyrimidinamine IUPAC Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine Traditional Name: [5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]-(4-phenoxyphenyl)amine Formula: C28H26N6O5 MolecularWeight: 526.54324

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C(=NC=N4)NC5=CC=C(C=C5)OC6=CC=CC=C6)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C(=NC=N4)NC5=CC=C(C=C5)OC6=CC=CC=C6)[N+](=O)[O-]

InChI

InChI=1S/C28H26N6O5/c35-34(36)26-27(31-21-7-9-23(10-8-21)39-22-4-2-1-3-5-22)29-18-30-28(26)33-14-12-32(13-15-33)17-20-6-11-24-25(16-20)38-19-37-24/h1-11,16,18H,12-15,17,19H2,(H,29,30,31)