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

Systemtic Name: N4-(1,3-benzothiazol-2-yl)-N6-(3-imidazol-1-ylpropyl)-5-nitro-pyrimidine-4,6-diamine Openeye Name: N4-(1,3-benzothiazol-2-yl)-N6-(3-imidazol-1-ylpropyl)-5-nitro-pyrimidine-4,6-diamine CAS Name: N4-(1,3-benzothiazol-2-yl)-N6-[3-(1-imidazolyl)propyl]-5-nitropyrimidine-4,6-diamine IUPAC Name: 4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine Traditional Name: 1,3-benzothiazol-2-yl-[6-(3-imidazol-1-ylpropylamino)-5-nitro-pyrimidin-4-yl]amine Formula: C17H16N8O2S MolecularWeight: 396.42634

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)NC3=C(C(=NC=N3)NCCCN4C=CN=C4)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)NC3=C(C(=NC=N3)NCCCN4C=CN=C4)[N+](=O)[O-]

InChI

InChI=1S/C17H16N8O2S/c26-25(27)14-15(19-6-3-8-24-9-7-18-11-24)20-10-21-16(14)23-17-22-12-4-1-2-5-13(12)28-17/h1-2,4-5,7,9-11H,3,6,8H2,(H2,19,20,21,22,23)