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

• ChemBase ID: 194894
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: n1(c(c(c(=O)n(c1=O)C)C(=O)CC1c2c(CCN1)cccc2)O)C
• Canonical SMILES: O=C(c1c(O)n(C)c(=O)n(c1=O)C)CC1NCCc2c1cccc2
• InChI: InChI=1S/C17H19N3O4/c1-19-15(22)14(16(23)20(2)17(19)24)13(21)9-12-11-6-4-3-5-10(11)7-8-18-12/h3-6,12,18,22H,7-9H2,1-2H3
• InChIKey: XOMMDQBMIZAHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-hydroxy-1,3-dimethyl-5-[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164250804
• PubChem CID: 54676016

CALCULATED PROPERTIES

• Acid pKa: 6.203856
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6571728
• LogD (pH = 7.4): -1.1008366
• Log P: -1.1164972
• Molar Refractivity: 97.0927 cm^3
• Polarizability: 33.483547 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds