4-[(2-methylpyrimidin-4-yl)methyl]-octahydro-1H-isoindole

• ChemBase ID: 62123
• Molecular Formular: C14H21N3
• Molecular Mass: 231.33664
• Monoisotopic Mass: 231.17354769
• SMILES: n1c(nccc1CC1C2C(CNC2)CCC1)C
• Canonical SMILES: Cc1nccc(n1)CC1CCCC2C1CNC2
• InChI: InChI=1S/C14H21N3/c1-10-16-6-5-13(17-10)7-11-3-2-4-12-8-15-9-14(11)12/h5-6,11-12,14-15H,2-4,7-9H2,1H3
• InChIKey: BIVAKOCSMKQQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpyrimidin-4-yl)methyl]-octahydro-1H-isoindole
• IUPAC Traditional name: 4-[(2-methylpyrimidin-4-yl)methyl]-octahydro-1H-isoindole
• Synonyms: 4-(2-Methyl-pyrimidin-4-ylmethyl)-octahydro-isoindole

Database IDs

• MDL Number: MFCD21605792
• PubChem SID: 162027862
• PubChem CID: 66509354

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6962558
• LogD (pH = 7.4): -1.6292156
• Log P: 1.6747948
• Molar Refractivity: 68.6869 cm^3
• Polarizability: 26.873247 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false