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

• ChemBase ID: 114552
• Molecular Formular: C11H19N5
• Molecular Mass: 221.30206
• Monoisotopic Mass: 221.16404563
• SMILES: c1(nc(cc(n1)C)N)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1nc(C)cc(n1)N
• InChI: InChI=1S/C11H19N5/c1-3-15-4-6-16(7-5-15)11-13-9(2)8-10(12)14-11/h8H,3-7H2,1-2H3,(H2,12,13,14)
• InChIKey: AKMBLTKZTVKROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091687
• PubChem SID: 162099541
• PubChem CID: 56724714

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4286916
• LogD (pH = 7.4): 0.41019997
• Log P: 0.9373946
• Molar Refractivity: 67.501 cm^3
• Polarizability: 24.423927 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.293

Product Information

• Purity: 95+%