3-(2-hydroxyethyl)-6-iodo-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 192382
• Molecular Formular: C11H11IN2O2
• Molecular Mass: 330.12171
• Monoisotopic Mass: 329.9865256
• SMILES: c1(=O)n(c(nc2c1cc(cc2)I)C)CCO
• Canonical SMILES: Cc1nc2ccc(cc2c(=O)n1CCO)I
• InChI: InChI=1S/C11H11IN2O2/c1-7-13-10-3-2-8(12)6-9(10)11(16)14(7)4-5-15/h2-3,6,15H,4-5H2,1H3
• InChIKey: KDZGSUBGEHQCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-6-iodo-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-hydroxyethyl)-6-iodo-2-methylquinazolin-4-one

Database IDs

• PubChem SID: 164248292
• PubChem CID: 906174

CALCULATED PROPERTIES

• Acid pKa: 15.55705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2342725
• LogD (pH = 7.4): 1.2359377
• Log P: 1.235959
• Molar Refractivity: 71.9414 cm^3
• Polarizability: 26.388018 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds