N6-(4-butylphenyl)-N4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-pyrimidine-4,6-diamine

Systemtic Name: N6-(4-butylphenyl)-N4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-pyrimidine-4,6-diamine Openeye Name: N6-(4-butylphenyl)-N4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-pyrimidine-4,6-diamine CAS Name: N6-(4-butylphenyl)-N4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine IUPAC Name: 6-N-(4-butylphenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine Traditional Name: [6-(4-butylanilino)-5-nitro-pyrimidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)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)NC3=CC4=C(C=C3)OCCO4)[N+](=O)[O-]

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=CC4=C(C=C3)OCCO4)[N+](=O)[O-]

InChI

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