methyl 2-[[6-[(4-butylphenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: methyl 2-[[6-[(4-butylphenyl)amino]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 2-[[6-(4-butylanilino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 2-[[6-(4-butylanilino)-5-nitro-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[6-(4-butylanilino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 2-[[6-(4-butylanilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid methyl ester 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=CC=CC=C3C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=CC=CC=C3C(=O)OC)[N+](=O)[O-]

InChI

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