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

• ChemBase ID: 195154
• Molecular Formular: C15H15N3O4
• Molecular Mass: 301.2973
• Monoisotopic Mass: 301.10625598
• SMILES: c1(c([nH]c(=O)[nH]c1=O)O)C1N(C(=O)C)CCc2c1cccc2
• Canonical SMILES: CC(=O)N1CCc2c(C1c1c(O)[nH]c(=O)[nH]c1=O)cccc2
• InChI: InChI=1S/C15H15N3O4/c1-8(19)18-7-6-9-4-2-3-5-10(9)12(18)11-13(20)16-15(22)17-14(11)21/h2-5,12H,6-7H2,1H3,(H3,16,17,20,21,22)
• InChIKey: RLKBEJZZQHRXGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-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-dihydropyrimidine-2,4-dione

Database IDs

• PubChem SID: 164251064
• PubChem CID: 3841458

CALCULATED PROPERTIES

• Acid pKa: 6.810912
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.13452196
• LogD (pH = 7.4): -0.53474915
• Log P: 0.15523946
• Molar Refractivity: 86.97 cm^3
• Polarizability: 29.519402 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds