3-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 222409
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCN(C)C
• Canonical SMILES: CN(CCn1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C12H15N3O2/c1-14(2)7-8-15-11(16)9-5-3-4-6-10(9)13-12(15)17/h3-6H,7-8H2,1-2H3,(H,13,17)
• InChIKey: IUZGSSZJIGEPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-1H-quinazoline-2,4-dione

Database IDs

• PubChem SID: 164278319
• PubChem CID: 14894677

CALCULATED PROPERTIES

• Acid pKa: 11.424556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2541852
• LogD (pH = 7.4): 0.49307272
• Log P: 1.6392682
• Molar Refractivity: 66.6919 cm^3
• Polarizability: 24.374046 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds