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

• ChemBase ID: 227563
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: N1(C(=O)c2cc(Nc3ncccn3)ccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cccc(c1)Nc1ncccn1
• InChI: InChI=1S/C22H22N4O3/c1-28-19-12-15-7-10-26(14-17(15)13-20(19)29-2)21(27)16-5-3-6-18(11-16)25-22-23-8-4-9-24-22/h3-6,8-9,11-13H,7,10,14H2,1-2H3,(H,23,24,25)
• InChIKey: YPCOSBINMUCVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283473
• PubChem CID: 32283778

CALCULATED PROPERTIES

• Acid pKa: 12.742109
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9152515
• LogD (pH = 7.4): 2.9154541
• Log P: 2.9154587
• Molar Refractivity: 110.8749 cm^3
• Polarizability: 41.52614 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