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

• ChemBase ID: 228040
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: N1(C(=O)CCCNc2nc(cc(n2)C)C)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCCNc1nc(C)cc(n1)C
• InChI: InChI=1S/C21H28N4O3/c1-14-10-15(2)24-21(23-14)22-8-5-6-20(26)25-9-7-16-11-18(27-3)19(28-4)12-17(16)13-25/h10-12H,5-9,13H2,1-4H3,(H,22,23,24)
• InChIKey: MLPXGVDMRPEACU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283950
• PubChem CID: 71755159

CALCULATED PROPERTIES

• Acid pKa: 16.228046
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3846016
• LogD (pH = 7.4): 1.5544523
• Log P: 1.5571258
• Molar Refractivity: 110.0483 cm^3
• Polarizability: 41.21125 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds