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

• ChemBase ID: 227822
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1(C(=O)CCNc2ncccn2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCNc1ncccn1
• InChI: InChI=1S/C18H22N4O3/c1-24-15-10-13-5-9-22(12-14(13)11-16(15)25-2)17(23)4-8-21-18-19-6-3-7-20-18/h3,6-7,10-11H,4-5,8-9,12H2,1-2H3,(H,19,20,21)
• InChIKey: WQYVEXSJRGPIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283732
• PubChem CID: 53506504

CALCULATED PROPERTIES

• Acid pKa: 15.503008
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0022436
• LogD (pH = 7.4): 1.0056802
• Log P: 1.0057243
• Molar Refractivity: 96.1103 cm^3
• Polarizability: 35.85236 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