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

• ChemBase ID: 200797
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c12n(c(=O)nc(c1)NC(CC)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCC(Nc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC)C
• InChI: InChI=1S/C18H23N3O3/c1-5-11(2)19-17-10-14-13-9-16(24-4)15(23-3)8-12(13)6-7-21(14)18(22)20-17/h8-11H,5-7H2,1-4H3,(H,19,20,22)
• InChIKey: FRKMJDWDXPXBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256707
• PubChem CID: 5151734

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.582059
• LogD (pH = 7.4): 1.582075
• Log P: 1.5820752
• Molar Refractivity: 93.2303 cm^3
• Polarizability: 35.22562 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds