5-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 194290
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)O)C1N(C(=O)C)CCc2c1cccc2
• Canonical SMILES: CC(=O)N1CCc2c(C1c1c(O)n(C)c(=O)n(c1=O)C)cccc2
• InChI: InChI=1S/C17H19N3O4/c1-10(21)20-9-8-11-6-4-5-7-12(11)14(20)13-15(22)18(2)17(24)19(3)16(13)23/h4-7,14,22H,8-9H2,1-3H3
• InChIKey: QEKKERARSQKPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

Database IDs

• PubChem SID: 164250200
• PubChem CID: 5122618

CALCULATED PROPERTIES

• Acid pKa: 6.8233957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58244735
• LogD (pH = 7.4): -0.07565077
• Log P: 0.6025916
• Molar Refractivity: 96.7634 cm^3
• Polarizability: 33.17965 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds