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

• ChemBase ID: 114577
• Molecular Formular: C14H16N4
• Molecular Mass: 240.30364
• Monoisotopic Mass: 240.13749653
• SMILES: c1(nc(cc(n1)C)N)N1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1cc(N)nc(n1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C14H16N4/c1-10-8-13(15)17-14(16-10)18-7-6-11-4-2-3-5-12(11)9-18/h2-5,8H,6-7,9H2,1H3,(H2,15,16,17)
• InChIKey: YBGVCPCXFLNTPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091708
• PubChem SID: 162099466
• PubChem CID: 56724735

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70437735
• LogD (pH = 7.4): 1.941737
• Log P: 2.4978287
• Molar Refractivity: 74.6245 cm^3
• Polarizability: 26.885542 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.535

Product Information

• Purity: 95+%