3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 223083
• Molecular Formular: C13H12N4O3
• Molecular Mass: 272.25938
• Monoisotopic Mass: 272.09094026
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1C(=O)NCC1
• Canonical SMILES: O=C(N1CCNC1=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C13H12N4O3/c18-11(17-6-5-14-13(17)20)7-16-8-15-10-4-2-1-3-9(10)12(16)19/h1-4,8H,5-7H2,(H,14,20)
• InChIKey: QCMAQECCPXKSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]quinazolin-4-one

Database IDs

• PubChem SID: 164278993
• PubChem CID: 8368901

CALCULATED PROPERTIES

• Acid pKa: 12.799387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45079437
• LogD (pH = 7.4): -0.4496676
• Log P: -0.44965148
• Molar Refractivity: 71.7699 cm^3
• Polarizability: 25.976656 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds