1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]but-2-yn-1-one

Systemtic Name: 1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]but-2-yn-1-one Openeye Name: 1-[(3S)-3-[2-methyl-5-(m-tolyl)pyrimidin-4-yl]-1-piperidyl]but-2-yn-1-one CAS Name: 1-[(3S)-3-[2-methyl-5-(3-methylphenyl)-4-pyrimidinyl]-1-piperidinyl]-2-butyn-1-one IUPAC Name: 1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]but-2-yn-1-one Traditional Name: 1-[(3S)-3-[2-methyl-5-(m-tolyl)pyrimidin-4-yl]piperidino]but-2-yn-1-one Formula: C21H23N3O MolecularWeight: 333.42682

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Descriptors Computed from Structure

Canonical SMILES:

CC#CC(=O)N1CCCC(C1)C2=NC(=NC=C2C3=CC(=CC=C3)C)C

Isomeric SMILES

CC#CC(=O)N1CCC[C@@H](C1)C2=NC(=NC=C2C3=CC(=CC=C3)C)C

InChI

InChI=1S/C21H23N3O/c1-4-7-20(25)24-11-6-10-18(14-24)21-19(13-22-16(3)23-21)17-9-5-8-15(2)12-17/h5,8-9,12-13,18H,6,10-11,14H2,1-3H3/t18-/m0/s1