[2-(3-butylisoquinolin-1-yl)oxyethyl-methyl-amino]-pyrimidin-2-yloxy-methanethiol

Systemtic Name: [2-(3-butylisoquinolin-1-yl)oxyethyl-methyl-amino]-pyrimidin-2-yloxy-methanethiol Openeye Name: [2-[(3-butyl-1-isoquinolyl)oxy]ethyl-methyl-amino]-pyrimidin-2-yloxy-methanethiol CAS Name: [2-[(3-butyl-1-isoquinolinyl)oxy]ethyl-methylamino]-(2-pyrimidinyloxy)methanethiol IUPAC Name: [2-(3-butylisoquinolin-1-yl)oxyethyl-methylamino]-pyrimidin-2-yloxymethanethiol Traditional Name: [2-[(3-butyl-1-isoquinolyl)oxy]ethyl-methyl-amino]-(2-pyrimidyloxy)methanethiol Formula: C21H26N4O2S MolecularWeight: 398.52174

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC2=CC=CC=C2C(=N1)OCCN(C)C(OC3=NC=CC=N3)S

Isomeric SMILES

CCCCC1=CC2=CC=CC=C2C(=N1)OCCN(C)C(OC3=NC=CC=N3)S

InChI

InChI=1S/C21H26N4O2S/c1-3-4-9-17-15-16-8-5-6-10-18(16)19(24-17)26-14-13-25(2)21(28)27-20-22-11-7-12-23-20/h5-8,10-12,15,21,28H,3-4,9,13-14H2,1-2H3