3-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]sulfanylpropanoate

Systemtic Name: 3-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]sulfanylpropanoate Openeye Name: 3-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]sulfanylpropanoate CAS Name: 3-[[2-[[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-4-quinazolinyl]thio]propanoate IUPAC Name: 3-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinazolin-4-yl]sulfanylpropanoate Traditional Name: 3-[[2-[[4-(2-pyrimidyl)piperazino]methyl]quinazolin-4-yl]thio]propionate Formula: C20H21N6O2S- MolecularWeight: 409.48474

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=NC3=CC=CC=C3C(=N2)SCCC(=O)[O-])C4=NC=CC=N4

Isomeric SMILES

C1CN(CCN1CC2=NC3=CC=CC=C3C(=N2)SCCC(=O)[O-])C4=NC=CC=N4

InChI

InChI=1S/C20H22N6O2S/c27-18(28)6-13-29-19-15-4-1-2-5-16(15)23-17(24-19)14-25-9-11-26(12-10-25)20-21-7-3-8-22-20/h1-5,7-8H,6,9-14H2,(H,27,28)/p-1