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

Systemtic Name: N4-(1,3-benzothiazol-2-yl)-N6-(4-butoxyphenyl)-5-nitro-pyrimidine-4,6-diamine Openeye Name: N4-(1,3-benzothiazol-2-yl)-N6-(4-butoxyphenyl)-5-nitro-pyrimidine-4,6-diamine CAS Name: N4-(1,3-benzothiazol-2-yl)-N6-(4-butoxyphenyl)-5-nitropyrimidine-4,6-diamine IUPAC Name: 4-N-(1,3-benzothiazol-2-yl)-6-N-(4-butoxyphenyl)-5-nitropyrimidine-4,6-diamine Traditional Name: 1,3-benzothiazol-2-yl-[6-(4-butoxyanilino)-5-nitro-pyrimidin-4-yl]amine Formula: C21H20N6O3S MolecularWeight: 436.4869

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

Isomeric SMILES

CCCCOC1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

InChI

InChI=1S/C21H20N6O3S/c1-2-3-12-30-15-10-8-14(9-11-15)24-19-18(27(28)29)20(23-13-22-19)26-21-25-16-6-4-5-7-17(16)31-21/h4-11,13H,2-3,12H2,1H3,(H2,22,23,24,25,26)