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

• ChemBase ID: 114438
• Molecular Formular: C16H20ClN5O
• Molecular Mass: 333.8159
• Monoisotopic Mass: 333.13563797
• SMILES: c1(N2CCN(c3c(Cl)cccc3)CC2)cc(ncn1)OCCN
• Canonical SMILES: NCCOc1ncnc(c1)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C16H20ClN5O/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: NIQZUDYNQLIVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652778
• PubChem SID: 162099731
• PubChem CID: 45496273

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.25057557
• LogD (pH = 7.4): 0.87984335
• Log P: 2.7343237
• Molar Refractivity: 93.5443 cm^3
• Polarizability: 34.815815 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.101

Product Information

• Purity: 95+%