1-[3-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]amino]phenyl]ethanone

Systemtic Name: 1-[3-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]amino]phenyl]ethanone Openeye Name: 1-[3-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]amino]phenyl]ethanone CAS Name: 1-[3-[[6-(1-adamantylamino)-5-nitro-4-pyrimidinyl]amino]phenyl]ethanone IUPAC Name: 1-[3-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone Traditional Name: 1-[3-[[6-(1-adamantylamino)-5-nitro-pyrimidin-4-yl]amino]phenyl]ethanone Formula: C22H25N5O3 MolecularWeight: 407.4656

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=CC=C1)NC2=C(C(=NC=N2)NC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

Isomeric SMILES

CC(=O)C1=CC(=CC=C1)NC2=C(C(=NC=N2)NC34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

InChI

InChI=1S/C22H25N5O3/c1-13(28)17-3-2-4-18(8-17)25-20-19(27(29)30)21(24-12-23-20)26-22-9-14-5-15(10-22)7-16(6-14)11-22/h2-4,8,12,14-16H,5-7,9-11H2,1H3,(H2,23,24,25,26)