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

• ChemBase ID: 194434
• Molecular Formular: C22H21N3O5
• Molecular Mass: 407.41924
• Monoisotopic Mass: 407.14812079
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1c(OC)cccc1)C1N(C(=O)C)CCc2c1cccc2
• Canonical SMILES: COc1ccccc1n1c(=O)[nH]c(c(c1=O)C1N(CCc2c1cccc2)C(=O)C)O
• InChI: InChI=1S/C22H21N3O5/c1-13(26)24-12-11-14-7-3-4-8-15(14)19(24)18-20(27)23-22(29)25(21(18)28)16-9-5-6-10-17(16)30-2/h3-10,19,27H,11-12H2,1-2H3,(H,23,29)
• InChIKey: PDPBIVIQJNHGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250344
• PubChem CID: 3823624

CALCULATED PROPERTIES

• Acid pKa: 6.3571672
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.822693
• LogD (pH = 7.4): 0.7992686
• Log P: 1.8792027
• Molar Refractivity: 118.1075 cm^3
• Polarizability: 41.576725 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds