2-{[2-(dimethylamino)ethyl]amino}-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 215795
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c12n(c(=O)nc(c1)NCCN(C)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(NCCN(C)C)nc1=O
• InChI: InChI=1S/C18H24N4O3/c1-21(2)8-6-19-17-11-14-13-10-16(25-4)15(24-3)9-12(13)5-7-22(14)18(23)20-17/h9-11H,5-8H2,1-4H3,(H,19,20,23)
• InChIKey: IFNVHFJVMYSSTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271705
• PubChem CID: 907233

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8869225
• LogD (pH = 7.4): -0.17852715
• Log P: 0.30481437
• Molar Refractivity: 97.558 cm^3
• Polarizability: 36.754337 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds