N4-(1,3-benzothiazol-2-yl)-N6-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitro-pyrimidine-4,6-diamine

Systemtic Name: N4-(1,3-benzothiazol-2-yl)-N6-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitro-pyrimidine-4,6-diamine Openeye Name: N4-(1,3-benzothiazol-2-yl)-N6-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitro-pyrimidine-4,6-diamine CAS Name: N4-(1,3-benzothiazol-2-yl)-N6-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine IUPAC Name: 4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine Traditional Name: 1,3-benzothiazol-2-yl-[6-(homoveratrylamino)-5-nitro-pyrimidin-4-yl]amine Formula: C21H20N6O4S MolecularWeight: 452.4863

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC2=NC=NC(=C2[N+](=O)[O-])NC3=NC4=CC=CC=C4S3)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC2=NC=NC(=C2[N+](=O)[O-])NC3=NC4=CC=CC=C4S3)OC

InChI

InChI=1S/C21H20N6O4S/c1-30-15-8-7-13(11-16(15)31-2)9-10-22-19-18(27(28)29)20(24-12-23-19)26-21-25-14-5-3-4-6-17(14)32-21/h3-8,11-12H,9-10H2,1-2H3,(H2,22,23,24,25,26)