1-[4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidin-5-yl]ethan-1-one

• ChemBase ID: 61063
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: c1(N2Cc3c(CC2)cccc3)nc(c(cn1)C(=O)C)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H17N3O/c1-11-15(12(2)20)9-17-16(18-11)19-8-7-13-5-3-4-6-14(13)10-19/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: MTIWFZHRCVKVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidin-5-yl]ethanone
• Synonyms: 1-[2-(3,4-Dihydroisoquinolin-2(1H)-yl)-4-methylpyrimidin-5-yl]ethanone

Database IDs

• MDL Number: MFCD08131972
• PubChem SID: 162026804
• PubChem CID: 16488269

CALCULATED PROPERTIES

• Acid pKa: 15.750505
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2887518
• LogD (pH = 7.4): 2.2899296
• Log P: 2.2899446
• Molar Refractivity: 80.0134 cm^3
• Polarizability: 29.487324 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false