5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 193369
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CC=C)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: C=CCn1c(=O)[nH]c(c(c1=O)C1NCCc2c1cc(OC)c(c2)OC)O
• InChI: InChI=1S/C18H21N3O5/c1-4-7-21-17(23)14(16(22)20-18(21)24)15-11-9-13(26-3)12(25-2)8-10(11)5-6-19-15/h4,8-9,15,19,22H,1,5-7H2,2-3H3,(H,20,24)
• InChIKey: ZKUFCGBIWZWDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-3-(prop-2-en-1-yl)-1H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164249279
• PubChem CID: 3842149

CALCULATED PROPERTIES

• Acid pKa: 6.0435014
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.7078619
• LogD (pH = 7.4): -0.18204877
• Log P: -0.15254459
• Molar Refractivity: 104.3899 cm^3
• Polarizability: 36.37417 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Zwitterion
• Classification: Derivatives & analogs of Natural Compounds