2-methylpropyl 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: 2-methylpropyl 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(homoveratrylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C25H29N5O6 MolecularWeight: 495.52766

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NCCC3=CC(=C(C=C3)OC)OC)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NCCC3=CC(=C(C=C3)OC)OC)[N+](=O)[O-]

InChI

InChI=1S/C25H29N5O6/c1-16(2)14-36-25(31)18-6-8-19(9-7-18)29-24-22(30(32)33)23(27-15-28-24)26-12-11-17-5-10-20(34-3)21(13-17)35-4/h5-10,13,15-16H,11-12,14H2,1-4H3,(H2,26,27,28,29)