2-(4-bromophenoxy)-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 209250
• Molecular Formular: C20H17BrN2O4
• Molecular Mass: 429.26398
• Monoisotopic Mass: 428.03716903
• SMILES: c12n(c(=O)nc(c1)Oc1ccc(Br)cc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Oc2ccc(cc2)Br)nc1=O
• InChI: InChI=1S/C20H17BrN2O4/c1-25-17-9-12-7-8-23-16(15(12)10-18(17)26-2)11-19(22-20(23)24)27-14-5-3-13(21)4-6-14/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: PLRRKJGTVBNEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxy)-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC Traditional name: 2-(4-bromophenoxy)-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

Database IDs

• PubChem SID: 164265160
• PubChem CID: 1786009

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3309414
• LogD (pH = 7.4): 3.3309414
• Log P: 3.3309414
• Molar Refractivity: 104.9895 cm^3
• Polarizability: 39.789852 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds