2-(azepan-1-yl)-6-methylpyrimidin-4-amine

• ChemBase ID: 114561
• Molecular Formular: C11H18N4
• Molecular Mass: 206.28742
• Monoisotopic Mass: 206.1531466
• SMILES: c1(nc(cc(n1)C)N)N1CCCCCC1
• Canonical SMILES: Cc1cc(N)nc(n1)N1CCCCCC1
• InChI: InChI=1S/C11H18N4/c1-9-8-10(12)14-11(13-9)15-6-4-2-3-5-7-15/h8H,2-7H2,1H3,(H2,12,13,14)
• InChIKey: FJNFQZYOJUBELZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-6-methylpyrimidin-4-amine
• IUPAC Traditional name: 2-(azepan-1-yl)-6-methylpyrimidin-4-amine
• Synonyms: 2-azepan-1-yl-6-methylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD16690457
• PubChem SID: 162099938
• PubChem CID: 56828605

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22077057
• LogD (pH = 7.4): 1.4351382
• Log P: 2.0284019
• Molar Refractivity: 63.4453 cm^3
• Polarizability: 22.89614 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.257

Product Information

• Purity: 95+%