N6-(4-butoxyphenyl)-N4-(5-chloranyl-2-methyl-phenyl)-5-nitro-pyrimidine-4,6-diamine

Systemtic Name: N6-(4-butoxyphenyl)-N4-(5-chloranyl-2-methyl-phenyl)-5-nitro-pyrimidine-4,6-diamine Openeye Name: N6-(4-butoxyphenyl)-N4-(5-chloro-2-methyl-phenyl)-5-nitro-pyrimidine-4,6-diamine CAS Name: N6-(4-butoxyphenyl)-N4-(5-chloro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine IUPAC Name: 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine Traditional Name: [6-(4-butoxyanilino)-5-nitro-pyrimidin-4-yl]-(5-chloro-2-methyl-phenyl)amine Formula: C21H22ClN5O3 MolecularWeight: 427.88408

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22ClN5O3/c1-3-4-11-30-17-9-7-16(8-10-17)25-20-19(27(28)29)21(24-13-23-20)26-18-12-15(22)6-5-14(18)2/h5-10,12-13H,3-4,11H2,1-2H3,(H2,23,24,25,26)