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

• ChemBase ID: 225237
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)CC(=C)C)C
• Canonical SMILES: CC(=C)Cn1c2ccccc2c(=O)n(c1=O)C
• InChI: InChI=1S/C13H14N2O2/c1-9(2)8-15-11-7-5-4-6-10(11)12(16)14(3)13(15)17/h4-7H,1,8H2,2-3H3
• InChIKey: ZWPWPMDMWVUIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281147
• PubChem CID: 12227754

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8093008
• LogD (pH = 7.4): 1.8093008
• Log P: 1.8093008
• Molar Refractivity: 65.2334 cm^3
• Polarizability: 24.436737 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds