3-(4-butylphenyl)-1-(3-iodanyl-4-pyrimidin-2-yl-piperazin-1-yl)prop-2-yn-1-one

Systemtic Name: 3-(4-butylphenyl)-1-(3-iodanyl-4-pyrimidin-2-yl-piperazin-1-yl)prop-2-yn-1-one Openeye Name: 3-(4-butylphenyl)-1-(3-iodo-4-pyrimidin-2-yl-piperazin-1-yl)prop-2-yn-1-one CAS Name: 3-(4-butylphenyl)-1-[3-iodo-4-(2-pyrimidinyl)-1-piperazinyl]-2-propyn-1-one IUPAC Name: 3-(4-butylphenyl)-1-(3-iodo-4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yn-1-one Traditional Name: 3-(4-butylphenyl)-1-[3-iodo-4-(2-pyrimidyl)piperazino]prop-2-yn-1-one Formula: C21H23IN4O MolecularWeight: 474.33799

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C#CC(=O)N2CCN(C(C2)I)C3=NC=CC=N3

Isomeric SMILES

CCCCC1=CC=C(C=C1)C#CC(=O)N2CCN(C(C2)I)C3=NC=CC=N3

InChI

InChI=1S/C21H23IN4O/c1-2-3-5-17-6-8-18(9-7-17)10-11-20(27)25-14-15-26(19(22)16-25)21-23-12-4-13-24-21/h4,6-9,12-13,19H,2-3,5,14-16H2,1H3