N,6-dimethyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidin-4-amine

• ChemBase ID: 114605
• Molecular Formular: C15H18N4
• Molecular Mass: 254.33022
• Monoisotopic Mass: 254.1531466
• SMILES: c1(nc(cc(n1)C)NC)N1Cc2c(CC1)cccc2
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H18N4/c1-11-9-14(16-2)18-15(17-11)19-8-7-12-5-3-4-6-13(12)10-19/h3-6,9H,7-8,10H2,1-2H3,(H,16,17,18)
• InChIKey: LBMGWDVAOBZBKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,6-dimethylpyrimidin-4-amine
• Synonyms: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-N,6-dimethylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD21091732
• PubChem SID: 162099550
• PubChem CID: 56724759

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.03326
• LogD (pH = 7.4): 2.3043885
• Log P: 2.799533
• Molar Refractivity: 80.1179 cm^3
• Polarizability: 28.72843 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.854

Product Information

• Purity: 95+%