1-[6-(3,5-dimethylphenoxy)-5-nitro-pyrimidin-4-yl]azepane

Systemtic Name: 1-[6-(3,5-dimethylphenoxy)-5-nitro-pyrimidin-4-yl]azepane Openeye Name: 1-[6-(3,5-dimethylphenoxy)-5-nitro-pyrimidin-4-yl]azepane CAS Name: 1-[6-(3,5-dimethylphenoxy)-5-nitro-4-pyrimidinyl]azepane IUPAC Name: 1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]azepane Traditional Name: 1-[6-(3,5-dimethylphenoxy)-5-nitro-pyrimidin-4-yl]azepane Formula: C18H22N4O3 MolecularWeight: 342.39228

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OC2=NC=NC(=C2[N+](=O)[O-])N3CCCCCC3)C

Isomeric SMILES

CC1=CC(=CC(=C1)OC2=NC=NC(=C2[N+](=O)[O-])N3CCCCCC3)C

InChI

InChI=1S/C18H22N4O3/c1-13-9-14(2)11-15(10-13)25-18-16(22(23)24)17(19-12-20-18)21-7-5-3-4-6-8-21/h9-12H,3-8H2,1-2H3