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

• ChemBase ID: 114604
• Molecular Formular: C14H16N4
• Molecular Mass: 240.30364
• Monoisotopic Mass: 240.13749653
• SMILES: c1(N2c3c(CC2)cccc3)nc(cc(n1)C)NC
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCc2c1cccc2
• InChI: InChI=1S/C14H16N4/c1-10-9-13(15-2)17-14(16-10)18-8-7-11-5-3-4-6-12(11)18/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)
• InChIKey: BGMJQLPPAXIQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091731
• PubChem SID: 162099549
• PubChem CID: 56724758

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5789604
• LogD (pH = 7.4): 2.5712397
• Log P: 2.6306176
• Molar Refractivity: 74.4596 cm^3
• Polarizability: 26.884068 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.866

Product Information

• Purity: 95+%