1-[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]-4-prop-2-enyl-1,4-diazepane

Systemtic Name: 1-[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]-4-prop-2-enyl-1,4-diazepane Openeye Name: 1-allyl-4-[6-(4-benzylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]-1,4-diazepane CAS Name: 1-[5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]-4-pyrimidinyl]-4-prop-2-enyl-1,4-diazepane IUPAC Name: 1-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-4-prop-2-enyl-1,4-diazepane Traditional Name: 1-allyl-4-[6-(4-benzylpiperazino)-5-nitro-pyrimidin-4-yl]-1,4-diazepane Formula: C23H31N7O2 MolecularWeight: 437.53794

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1CCCN(CC1)C2=C(C(=NC=N2)N3CCN(CC3)CC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C=CCN1CCCN(CC1)C2=C(C(=NC=N2)N3CCN(CC3)CC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C23H31N7O2/c1-2-9-26-10-6-11-28(15-12-26)22-21(30(31)32)23(25-19-24-22)29-16-13-27(14-17-29)18-20-7-4-3-5-8-20/h2-5,7-8,19H,1,6,9-18H2