1-[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane

Systemtic Name: 1-[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane Openeye Name: 1-[6-(4-benzylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]azepane CAS Name: 1-[5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]-4-pyrimidinyl]azepane IUPAC Name: 1-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]azepane Traditional Name: 1-[6-(4-benzylpiperazino)-5-nitro-pyrimidin-4-yl]azepane Formula: C21H28N6O2 MolecularWeight: 396.48602

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N6O2/c28-27(29)19-20(25-10-6-1-2-7-11-25)22-17-23-21(19)26-14-12-24(13-15-26)16-18-8-4-3-5-9-18/h3-5,8-9,17H,1-2,6-7,10-16H2