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

• ChemBase ID: 114584
• Molecular Formular: C12H21N5
• Molecular Mass: 235.32864
• Monoisotopic Mass: 235.1796957
• SMILES: c1(nc(cc(n1)C)NC)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C12H21N5/c1-4-16-5-7-17(8-6-16)12-14-10(2)9-11(13-3)15-12/h9H,4-8H2,1-3H3,(H,13,14,15)
• InChIKey: LRKVQWVJJDQQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091714
• PubChem SID: 162100623
• PubChem CID: 56724741

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0650961
• LogD (pH = 7.4): 0.7383973
• Log P: 1.2390987
• Molar Refractivity: 72.9944 cm^3
• Polarizability: 26.26407 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.026

Product Information

• Purity: 95+%