N-(1-adamantyl)-6-(3,5-dimethylphenoxy)-5-nitro-pyrimidin-4-amine

Systemtic Name: N-(1-adamantyl)-6-(3,5-dimethylphenoxy)-5-nitro-pyrimidin-4-amine Openeye Name: N-(1-adamantyl)-6-(3,5-dimethylphenoxy)-5-nitro-pyrimidin-4-amine CAS Name: N-(1-adamantyl)-6-(3,5-dimethylphenoxy)-5-nitro-4-pyrimidinamine IUPAC Name: N-(1-adamantyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine Traditional Name: 1-adamantyl-[6-(3,5-dimethylphenoxy)-5-nitro-pyrimidin-4-yl]amine Formula: C22H26N4O3 MolecularWeight: 394.46684

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OC2=NC=NC(=C2[N+](=O)[O-])NC34CC5CC(C3)CC(C5)C4)C

Isomeric SMILES

CC1=CC(=CC(=C1)OC2=NC=NC(=C2[N+](=O)[O-])NC34CC5CC(C3)CC(C5)C4)C

InChI

InChI=1S/C22H26N4O3/c1-13-3-14(2)5-18(4-13)29-21-19(26(27)28)20(23-12-24-21)25-22-9-15-6-16(10-22)8-17(7-15)11-22/h3-5,12,15-17H,6-11H2,1-2H3,(H,23,24,25)