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

Systemtic Name: N4-(1,3-benzodioxol-5-yl)-N6-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitro-pyrimidine-4,6-diamine Openeye Name: N4-(1,3-benzodioxol-5-yl)-N6-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitro-pyrimidine-4,6-diamine CAS Name: N4-(1,3-benzodioxol-5-yl)-N6-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine IUPAC Name: 4-N-(1,3-benzodioxol-5-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine Traditional Name: 1,3-benzodioxol-5-yl-[6-(homoveratrylamino)-5-nitro-pyrimidin-4-yl]amine Formula: C21H21N5O6 MolecularWeight: 439.42134

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC2=NC=NC(=C2[N+](=O)[O-])NC3=CC4=C(C=C3)OCO4)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC2=NC=NC(=C2[N+](=O)[O-])NC3=CC4=C(C=C3)OCO4)OC

InChI

InChI=1S/C21H21N5O6/c1-29-15-5-3-13(9-17(15)30-2)7-8-22-20-19(26(27)28)21(24-11-23-20)25-14-4-6-16-18(10-14)32-12-31-16/h3-6,9-11H,7-8,12H2,1-2H3,(H2,22,23,24,25)