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

• ChemBase ID: 114578
• Molecular Formular: C14H16N4
• Molecular Mass: 240.30364
• Monoisotopic Mass: 240.13749653
• SMILES: c1(nc(cc(n1)C)N)N1c2c(CCC1)cccc2
• Canonical SMILES: Cc1cc(N)nc(n1)N1CCCc2c1cccc2
• InChI: InChI=1S/C14H16N4/c1-10-9-13(15)17-14(16-10)18-8-4-6-11-5-2-3-7-12(11)18/h2-3,5,7,9H,4,6,8H2,1H3,(H2,15,16,17)
• InChIKey: LLAOFBODRDSYED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(1,2,3,4-tetrahydroquinolin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 2-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-4-amine
• Synonyms: 2-(3,4-dihydroquinolin-1(2H)-yl)-6-methylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD21091709
• PubChem SID: 162099939
• PubChem CID: 56724736

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6480002
• LogD (pH = 7.4): 2.7011456
• Log P: 2.7734823
• Molar Refractivity: 73.5672 cm^3
• Polarizability: 26.885323 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.989

Product Information

• Purity: 95+%