N-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]pyrimidin-2-amine

• ChemBase ID: 226941
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: N1(C(=O)c2ccc(Nc3ncccn3)cc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1ccc(cc1)Nc1ncccn1
• InChI: InChI=1S/C22H22N4O3/c1-28-19-12-16-8-11-26(14-17(16)13-20(19)29-2)21(27)15-4-6-18(7-5-15)25-22-23-9-3-10-24-22/h3-7,9-10,12-13H,8,11,14H2,1-2H3,(H,23,24,25)
• InChIKey: MDWXLEZUAKUSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]pyrimidin-2-amine
• IUPAC Traditional name: N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]pyrimidin-2-amine

Database IDs

• PubChem SID: 164282851
• PubChem CID: 71754086

CALCULATED PROPERTIES

• Acid pKa: 12.5760145
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9152536
• LogD (pH = 7.4): 2.9154534
• Log P: 2.9154587
• Molar Refractivity: 110.8749 cm^3
• Polarizability: 41.525475 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds