1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one

• ChemBase ID: 227443
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1(C(=O)CCNc2nc(cc(n2)C)C)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCNc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H26N4O3/c1-13-9-14(2)23-20(22-13)21-7-5-19(25)24-8-6-15-10-17(26-3)18(27-4)11-16(15)12-24/h9-11H,5-8,12H2,1-4H3,(H,21,22,23)
• InChIKey: XGMYSGJXAPRYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
• IUPAC Traditional name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one

Database IDs

• PubChem SID: 164283353
• PubChem CID: 71754573

CALCULATED PROPERTIES

• Acid pKa: 15.82722
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.097504
• LogD (pH = 7.4): 1.2658205
• Log P: 1.2684646
• Molar Refractivity: 105.2933 cm^3
• Polarizability: 39.373386 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds