2-(azepan-1-yl)-N,6-dimethylpyrimidin-4-amine

• ChemBase ID: 114590
• Molecular Formular: C12H20N4
• Molecular Mass: 220.314
• Monoisotopic Mass: 220.16879666
• SMILES: c1(nc(cc(n1)C)NC)N1CCCCCC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCCCCC1
• InChI: InChI=1S/C12H20N4/c1-10-9-11(13-2)15-12(14-10)16-7-5-3-4-6-8-16/h9H,3-8H2,1-2H3,(H,13,14,15)
• InChIKey: SQAOPUMAXOTGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16751791
• PubChem SID: 162100219
• PubChem CID: 56828608

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5474705
• LogD (pH = 7.4): 1.7996632
• Log P: 2.330106
• Molar Refractivity: 68.9387 cm^3
• Polarizability: 24.736736 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.576

Product Information

• Purity: 95+%