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

Systemtic Name: N4-(1,3-benzodioxol-5-yl)-N6-(4-butoxyphenyl)-5-nitro-pyrimidine-4,6-diamine Openeye Name: N4-(1,3-benzodioxol-5-yl)-N6-(4-butoxyphenyl)-5-nitro-pyrimidine-4,6-diamine CAS Name: N4-(1,3-benzodioxol-5-yl)-N6-(4-butoxyphenyl)-5-nitropyrimidine-4,6-diamine IUPAC Name: 4-N-(1,3-benzodioxol-5-yl)-6-N-(4-butoxyphenyl)-5-nitropyrimidine-4,6-diamine Traditional Name: 1,3-benzodioxol-5-yl-[6-(4-butoxyanilino)-5-nitro-pyrimidin-4-yl]amine Formula: C21H21N5O5 MolecularWeight: 423.42194

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

CCCCOC1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O5/c1-2-3-10-29-16-7-4-14(5-8-16)24-20-19(26(27)28)21(23-12-22-20)25-15-6-9-17-18(11-15)31-13-30-17/h4-9,11-12H,2-3,10,13H2,1H3,(H2,22,23,24,25)