3-ethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 60781
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC
• Canonical SMILES: CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C10H10N2O2/c1-2-12-9(13)7-5-3-4-6-8(7)11-10(12)14/h3-6H,2H2,1H3,(H,11,14)
• InChIKey: LPMHWRUMVIPIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-ethyl-1H-quinazoline-2,4-dione
• Synonyms: 3-Ethylquinazoline-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD00262952
• PubChem SID: 162026522
• PubChem CID: 747439

CALCULATED PROPERTIES

• Acid pKa: 11.430324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.977431
• LogD (pH = 7.4): 1.9773932
• Log P: 1.9774317
• Molar Refractivity: 53.4214 cm^3
• Polarizability: 19.175823 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false