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

Systemtic Name: 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]azepane Openeye Name: 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]azepane CAS Name: 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]azepane IUPAC Name: 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]azepane Traditional Name: 1-[5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]azepane Formula: C22H28N6O4 MolecularWeight: 440.49552

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C(=NC=N2)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C(=NC=N2)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)[N+](=O)[O-]

InChI

InChI=1S/C22H28N6O4/c29-28(30)20-21(26-7-3-1-2-4-8-26)23-15-24-22(20)27-11-9-25(10-12-27)14-17-5-6-18-19(13-17)32-16-31-18/h5-6,13,15H,1-4,7-12,14,16H2