2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 180745
• Molecular Formular: C14H15N5O2
• Molecular Mass: 285.3012
• Monoisotopic Mass: 285.12257475
• SMILES: C1(=NCC(=O)N1)Nc1nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)NC1=NCC(=O)N1
• InChI: InChI=1S/C14H15N5O2/c1-3-21-9-4-5-11-10(6-9)8(2)16-14(17-11)19-13-15-7-12(20)18-13/h4-6H,3,7H2,1-2H3,(H2,15,16,17,18,19,20)
• InChIKey: CMPRGGWFKCKYPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: 2-[(6-ethoxy-4-methylquinazolin-2-yl)amino]-3,5-dihydroimidazol-4-one

Database IDs

• PubChem SID: 164236655
• PubChem CID: 793980

CALCULATED PROPERTIES

• Acid pKa: 12.88648
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2644559
• LogD (pH = 7.4): 1.2647896
• Log P: 1.2647952
• Molar Refractivity: 78.0501 cm^3
• Polarizability: 30.04109 Å^3
• Polar Surface Area: 88.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds