ethyl 3-[[5-azanyl-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]benzoate

Systemtic Name: ethyl 3-[[5-azanyl-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]benzoate Openeye Name: ethyl 3-[[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]benzoate CAS Name: 3-[[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)-4-pyrimidinyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]benzoate Traditional Name: 3-[[5-amino-6-(piperonylamino)pyrimidin-4-yl]amino]benzoic acid ethyl ester Formula: C21H21N5O4 MolecularWeight: 407.42254

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC=C1)NC2=C(C(=NC=N2)NCC3=CC4=C(C=C3)OCO4)N

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)NC2=C(C(=NC=N2)NCC3=CC4=C(C=C3)OCO4)N

InChI

InChI=1S/C21H21N5O4/c1-2-28-21(27)14-4-3-5-15(9-14)26-20-18(22)19(24-11-25-20)23-10-13-6-7-16-17(8-13)30-12-29-16/h3-9,11H,2,10,12,22H2,1H3,(H2,23,24,25,26)