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

Systemtic Name: 1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]azepane Openeye Name: 1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]azepane CAS Name: 1-[6-[4-(4-methoxyphenyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]azepane IUPAC Name: 1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]azepane Traditional Name: 1-[6-[4-(4-methoxyphenyl)piperazino]-5-nitro-pyrimidin-4-yl]azepane Formula: C21H28N6O3 MolecularWeight: 412.48542

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2CCN(CC2)C3=NC=NC(=C3[N+](=O)[O-])N4CCCCCC4

Isomeric SMILES

COC1=CC=C(C=C1)N2CCN(CC2)C3=NC=NC(=C3[N+](=O)[O-])N4CCCCCC4

InChI

InChI=1S/C21H28N6O3/c1-30-18-8-6-17(7-9-18)24-12-14-26(15-13-24)21-19(27(28)29)20(22-16-23-21)25-10-4-2-3-5-11-25/h6-9,16H,2-5,10-15H2,1H3