3-(2-hydroxyethyl)-1-(2-methylprop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 225270
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)CC(=C)C)CCO
• Canonical SMILES: OCCn1c(=O)c2ccccc2n(c1=O)CC(=C)C
• InChI: InChI=1S/C14H16N2O3/c1-10(2)9-16-12-6-4-3-5-11(12)13(18)15(7-8-17)14(16)19/h3-6,17H,1,7-9H2,2H3
• InChIKey: IOQVDNZHHNZPMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-1-(2-methylprop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-(2-hydroxyethyl)-1-(2-methylprop-2-en-1-yl)quinazoline-2,4-dione

Database IDs

• PubChem SID: 164281180
• PubChem CID: 56723809

CALCULATED PROPERTIES

• Acid pKa: 15.551569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1191988
• LogD (pH = 7.4): 1.1191988
• Log P: 1.1191988
• Molar Refractivity: 71.5257 cm^3
• Polarizability: 26.915215 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds