2-[(2,5-dimethylphenyl)amino]-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 203299
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c12n(c(=O)nc(c1)Nc1c(ccc(c1)C)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Nc2cc(C)ccc2C)nc1=O
• InChI: InChI=1S/C22H23N3O3/c1-13-5-6-14(2)17(9-13)23-21-12-18-16-11-20(28-4)19(27-3)10-15(16)7-8-25(18)22(26)24-21/h5-6,9-12H,7-8H2,1-4H3,(H,23,24,26)
• InChIKey: HSWZPDIEPPTCOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,5-dimethylphenyl)amino]-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC Traditional name: 2-[(2,5-dimethylphenyl)amino]-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

Database IDs

• PubChem SID: 164259209
• PubChem CID: 1766082

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2194793
• LogD (pH = 7.4): 3.219481
• Log P: 3.219481
• Molar Refractivity: 111.1797 cm^3
• Polarizability: 40.974583 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds