N-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitro-pyrimidin-4-amine

Systemtic Name: N-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitro-pyrimidin-4-amine Openeye Name: N-(1-adamantyl)-5-nitro-6-(p-tolylsulfanyl)pyrimidin-4-amine CAS Name: N-(1-adamantyl)-6-[(4-methylphenyl)thio]-5-nitro-4-pyrimidinamine IUPAC Name: N-(1-adamantyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine Traditional Name: 1-adamantyl-[5-nitro-6-(p-tolylthio)pyrimidin-4-yl]amine Formula: C21H24N4O2S MolecularWeight: 396.50586

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=NC=NC(=C2[N+](=O)[O-])NC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC1=CC=C(C=C1)SC2=NC=NC(=C2[N+](=O)[O-])NC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C21H24N4O2S/c1-13-2-4-17(5-3-13)28-20-18(25(26)27)19(22-12-23-20)24-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,12,14-16H,6-11H2,1H3,(H,22,23,24)