5-(1,3-benzodioxol-5-yl)-6-[2-(4-dimethylaminophenyl)ethynyl]pyrimidin-4-amine

Systemtic Name: 5-(1,3-benzodioxol-5-yl)-6-[2-(4-dimethylaminophenyl)ethynyl]pyrimidin-4-amine Openeye Name: 5-(1,3-benzodioxol-5-yl)-6-[2-(4-dimethylaminophenyl)ethynyl]pyrimidin-4-amine CAS Name: 5-(1,3-benzodioxol-5-yl)-6-[2-(4-dimethylaminophenyl)ethynyl]-4-pyrimidinamine IUPAC Name: 5-(1,3-benzodioxol-5-yl)-6-[2-(4-dimethylaminophenyl)ethynyl]pyrimidin-4-amine Traditional Name: [4-[2-[6-amino-5-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]ethynyl]phenyl]-dimethyl-amine Formula: C21H18N4O2 MolecularWeight: 358.39322

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC=C(C=C1)C#CC2=C(C(=NC=N2)N)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

CN(C)C1=CC=C(C=C1)C#CC2=C(C(=NC=N2)N)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H18N4O2/c1-25(2)16-7-3-14(4-8-16)5-9-17-20(21(22)24-12-23-17)15-6-10-18-19(11-15)27-13-26-18/h3-4,6-8,10-12H,13H2,1-2H3,(H2,22,23,24)