N4-(1-adamantyl)-N6-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-pyrimidine-4,6-diamine

Systemtic Name: N4-(1-adamantyl)-N6-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-pyrimidine-4,6-diamine Openeye Name: N4-(1-adamantyl)-N6-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-pyrimidine-4,6-diamine CAS Name: N4-(1-adamantyl)-N6-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine IUPAC Name: 4-N-(1-adamantyl)-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine Traditional Name: 1-adamantyl-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitro-pyrimidin-4-yl]amine Formula: C22H24N6O3S MolecularWeight: 452.52936

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)N=C(S2)NC3=C(C(=NC=N3)NC45CC6CC(C4)CC(C6)C5)[N+](=O)[O-]

Isomeric SMILES

COC1=CC2=C(C=C1)N=C(S2)NC3=C(C(=NC=N3)NC45CC6CC(C4)CC(C6)C5)[N+](=O)[O-]

InChI

InChI=1S/C22H24N6O3S/c1-31-15-2-3-16-17(7-15)32-21(25-16)26-19-18(28(29)30)20(24-11-23-19)27-22-8-12-4-13(9-22)6-14(5-12)10-22/h2-3,7,11-14H,4-6,8-10H2,1H3,(H2,23,24,25,26,27)