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

• ChemBase ID: 227346
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: N1(C(=O)c2cc(Nc3nc(cc(n3)C)C)ccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cccc(c1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C24H26N4O3/c1-15-10-16(2)26-24(25-15)27-20-7-5-6-18(11-20)23(29)28-9-8-17-12-21(30-3)22(31-4)13-19(17)14-28/h5-7,10-13H,8-9,14H2,1-4H3,(H,25,26,27)
• InChIKey: SPXYPLLDLIYFNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283256
• PubChem CID: 71754476

CALCULATED PROPERTIES

• Acid pKa: 13.014311
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1661189
• LogD (pH = 7.4): 3.1780438
• Log P: 3.178199
• Molar Refractivity: 120.0579 cm^3
• Polarizability: 45.050674 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