3-(2-hydroxyethyl)-6,7-dimethoxy-1-(2-methylprop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 225078
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: n1(c(=O)n(c2c(c1=O)cc(c(c2)OC)OC)CC(=C)C)CCO
• Canonical SMILES: OCCn1c(=O)c2cc(OC)c(cc2n(c1=O)CC(=C)C)OC
• InChI: InChI=1S/C16H20N2O5/c1-10(2)9-18-12-8-14(23-4)13(22-3)7-11(12)15(20)17(5-6-19)16(18)21/h7-8,19H,1,5-6,9H2,2-4H3
• InChIKey: LOXPVTSYRNNZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-6,7-dimethoxy-1-(2-methylprop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-(2-hydroxyethyl)-6,7-dimethoxy-1-(2-methylprop-2-en-1-yl)quinazoline-2,4-dione

Database IDs

• PubChem SID: 164280988
• PubChem CID: 56723660

CALCULATED PROPERTIES

• Acid pKa: 15.551569
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.80385625
• LogD (pH = 7.4): 0.80385625
• Log P: 0.80385625
• Molar Refractivity: 84.4521 cm^3
• Polarizability: 32.001602 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds