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

Systemtic Name: 4-[[5-azanyl-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[5-amino-6-(piperonylamino)pyrimidin-4-yl]amino]benzoic acid Formula: C19H17N5O4 MolecularWeight: 379.36938

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC(=C3N)NC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC(=C3N)NC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C19H17N5O4/c20-16-17(21-8-11-1-6-14-15(7-11)28-10-27-14)22-9-23-18(16)24-13-4-2-12(3-5-13)19(25)26/h1-7,9H,8,10,20H2,(H,25,26)(H2,21,22,23,24)