N6-(1,3-benzodioxol-5-ylmethyl)-N4-(4-butylphenyl)-5-nitro-pyrimidine-4,6-diamine

Systemtic Name: N6-(1,3-benzodioxol-5-ylmethyl)-N4-(4-butylphenyl)-5-nitro-pyrimidine-4,6-diamine Openeye Name: N6-(1,3-benzodioxol-5-ylmethyl)-N4-(4-butylphenyl)-5-nitro-pyrimidine-4,6-diamine CAS Name: N6-(1,3-benzodioxol-5-ylmethyl)-N4-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine IUPAC Name: 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine Traditional Name: [6-(4-butylanilino)-5-nitro-pyrimidin-4-yl]-piperonyl-amine Formula: C22H23N5O4 MolecularWeight: 421.44912

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC2=C(C(=NC=N2)NCC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC2=C(C(=NC=N2)NCC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C22H23N5O4/c1-2-3-4-15-5-8-17(9-6-15)26-22-20(27(28)29)21(24-13-25-22)23-12-16-7-10-18-19(11-16)31-14-30-18/h5-11,13H,2-4,12,14H2,1H3,(H2,23,24,25,26)