N4-(1-adamantyl)-N6-[2-chloranyl-5-(trifluoromethyl)phenyl]-5-nitro-pyrimidine-4,6-diamine

Systemtic Name: N4-(1-adamantyl)-N6-[2-chloranyl-5-(trifluoromethyl)phenyl]-5-nitro-pyrimidine-4,6-diamine Openeye Name: N4-(1-adamantyl)-N6-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitro-pyrimidine-4,6-diamine CAS Name: N4-(1-adamantyl)-N6-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine IUPAC Name: 4-N-(1-adamantyl)-6-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine Traditional Name: 1-adamantyl-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitro-pyrimidin-4-yl]amine Formula: C21H21ClF3N5O2 MolecularWeight: 467.87195

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC4=NC=NC(=C4[N+](=O)[O-])NC5=C(C=CC(=C5)C(F)(F)F)Cl

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC4=NC=NC(=C4[N+](=O)[O-])NC5=C(C=CC(=C5)C(F)(F)F)Cl

InChI

InChI=1S/C21H21ClF3N5O2/c22-15-2-1-14(21(23,24)25)6-16(15)28-18-17(30(31)32)19(27-10-26-18)29-20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,6,10-13H,3-5,7-9H2,(H2,26,27,28,29)