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

• ChemBase ID: 191403
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)O)C1c2c(CCN1)cccc2
• Canonical SMILES: Oc1c(C2NCCc3c2cccc3)c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H17N3O3/c1-17-13(19)11(14(20)18(2)15(17)21)12-10-6-4-3-5-9(10)7-8-16-12/h3-6,12,16,19H,7-8H2,1-2H3
• InChIKey: YHTABYITLXLOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247313
• PubChem CID: 3664531

CALCULATED PROPERTIES

• Acid pKa: 6.1897116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0725235
• LogD (pH = 7.4): -0.40275347
• Log P: -0.40748957
• Molar Refractivity: 87.1975 cm^3
• Polarizability: 29.706337 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds