4-(2-aminoethoxy)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine

• ChemBase ID: 114435
• Molecular Formular: C16H20FN5O
• Molecular Mass: 317.3613032
• Monoisotopic Mass: 317.16518851
• SMILES: c1(N2CCN(c3c(F)cccc3)CC2)cc(ncn1)OCCN
• Canonical SMILES: NCCOc1ncnc(c1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C16H20FN5O/c17-13-3-1-2-4-14(13)21-6-8-22(9-7-21)15-11-16(20-12-19-15)23-10-5-18/h1-4,11-12H,5-10,18H2
• InChIKey: UDKBJJVQPAURLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethoxy)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine
• IUPAC Traditional name: 4-(2-aminoethoxy)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine
• Synonyms: [2-({6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl}oxy)ethyl]amine

Database IDs

• MDL Number: MFCD16652775
• PubChem SID: 162099519
• PubChem CID: 45496270

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.71191657
• LogD (pH = 7.4): 0.41850063
• Log P: 2.272981
• Molar Refractivity: 88.9559 cm^3
• Polarizability: 32.616756 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.662

Product Information

• Purity: 95+%