2-(2,3-dihydro-1H-indol-1-yl)-6-methylpyrimidin-4-amine

• ChemBase ID: 114576
• Molecular Formular: C13H14N4
• Molecular Mass: 226.27706
• Monoisotopic Mass: 226.12184647
• SMILES: c1(N2c3c(CC2)cccc3)nc(cc(n1)C)N
• Canonical SMILES: Cc1cc(N)nc(n1)N1CCc2c1cccc2
• InChI: InChI=1S/C13H14N4/c1-9-8-12(14)16-13(15-9)17-7-6-10-4-2-3-5-11(10)17/h2-5,8H,6-7H2,1H3,(H2,14,15,16)
• InChIKey: GILLJZGUIUZULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indol-1-yl)-6-methylpyrimidin-4-amine
• IUPAC Traditional name: 2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-amine
• Synonyms: 2-(2,3-dihydro-1H-indol-1-yl)-6-methylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD21091707
• PubChem SID: 162099642
• PubChem CID: 56724734

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2064271
• LogD (pH = 7.4): 2.2571537
• Log P: 2.3289137
• Molar Refractivity: 68.9662 cm^3
• Polarizability: 25.041676 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.547

Product Information

• Purity: 95+%