ethyl 3-[[6-[(5-chloranyl-2-methyl-phenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: ethyl 3-[[6-[(5-chloranyl-2-methyl-phenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: ethyl 3-[[6-(5-chloro-2-methyl-anilino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 3-[[6-(5-chloro-2-methylanilino)-5-nitro-4-pyrimidinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 3-[[6-(5-chloro-2-methyl-anilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid ethyl ester Formula: C20H18ClN5O4 MolecularWeight: 427.84102

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H18ClN5O4/c1-3-30-20(27)13-5-4-6-15(9-13)24-18-17(26(28)29)19(23-11-22-18)25-16-10-14(21)8-7-12(16)2/h4-11H,3H2,1-2H3,(H2,22,23,24,25)