3-(2-hydroxyethyl)-1-methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 225072
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)CCO
• Canonical SMILES: OCCn1c(=O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C11H12N2O3/c1-12-9-5-3-2-4-8(9)10(15)13(6-7-14)11(12)16/h2-5,14H,6-7H2,1H3
• InChIKey: MTMVQZYXOQGNPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-1-methyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-(2-hydroxyethyl)-1-methylquinazoline-2,4-dione

Database IDs

• PubChem SID: 164280982
• PubChem CID: 14989892

CALCULATED PROPERTIES

• Acid pKa: 15.551569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1445877
• LogD (pH = 7.4): 0.1445877
• Log P: 0.1445877
• Molar Refractivity: 58.081 cm^3
• Polarizability: 21.666893 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds