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

• ChemBase ID: 216739
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c12n(c(=O)nc(c1)N(CCCC)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCCCN(c1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC)C
• InChI: InChI=1S/C19H25N3O3/c1-5-6-8-21(2)18-12-15-14-11-17(25-4)16(24-3)10-13(14)7-9-22(15)19(23)20-18/h10-12H,5-9H2,1-4H3
• InChIKey: FRWBJBJMROGCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272649
• PubChem CID: 7925517

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8720306
• LogD (pH = 7.4): 1.8720447
• Log P: 1.8720449
• Molar Refractivity: 98.7072 cm^3
• Polarizability: 37.064262 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds