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

Systemtic Name: N4-(1,3-benzodioxol-5-yl)-N6-(4-butylphenyl)-5-nitro-pyrimidine-4,6-diamine Openeye Name: N4-(1,3-benzodioxol-5-yl)-N6-(4-butylphenyl)-5-nitro-pyrimidine-4,6-diamine CAS Name: N4-(1,3-benzodioxol-5-yl)-N6-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine IUPAC Name: 4-N-(1,3-benzodioxol-5-yl)-6-N-(4-butylphenyl)-5-nitropyrimidine-4,6-diamine Traditional Name: 1,3-benzodioxol-5-yl-[6-(4-butylanilino)-5-nitro-pyrimidin-4-yl]amine Formula: C21H21N5O4 MolecularWeight: 407.42254

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O4/c1-2-3-4-14-5-7-15(8-6-14)24-20-19(26(27)28)21(23-12-22-20)25-16-9-10-17-18(11-16)30-13-29-17/h5-12H,2-4,13H2,1H3,(H2,22,23,24,25)