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

Systemtic Name: 4-[[5-azanyl-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[5-amino-6-(1,3-benzodioxol-5-ylamino)-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[5-amino-6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid Formula: C18H15N5O4 MolecularWeight: 365.3428

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)NC3=NC=NC(=C3N)NC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)NC3=NC=NC(=C3N)NC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C18H15N5O4/c19-15-16(22-11-3-1-10(2-4-11)18(24)25)20-8-21-17(15)23-12-5-6-13-14(7-12)27-9-26-13/h1-8H,9,19H2,(H,24,25)(H2,20,21,22,23)