4-[6-(piperazin-1-yl)pyrimidin-4-yl]morpholine

• ChemBase ID: 114348
• Molecular Formular: C12H19N5O
• Molecular Mass: 249.31216
• Monoisotopic Mass: 249.15896025
• SMILES: c1(cc(N2CCOCC2)ncn1)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C12H19N5O/c1-3-16(4-2-13-1)11-9-12(15-10-14-11)17-5-7-18-8-6-17/h9-10,13H,1-8H2
• InChIKey: OKHACSUHTKPBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(piperazin-1-yl)pyrimidin-4-yl]morpholine
• IUPAC Traditional name: 4-[6-(piperazin-1-yl)pyrimidin-4-yl]morpholine
• Synonyms: 4-(6-piperazin-1-ylpyrimidin-4-yl)morpholine; 4-[6-(piperazin-1-yl)pyrimidin-4-yl]morpholine

Database IDs

• MDL Number: MFCD16652730
• PubChem SID: 162101093
• PubChem CID: 45496228

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2524688
• LogD (pH = 7.4): -0.7296244
• Log P: 0.7003094
• Molar Refractivity: 72.0364 cm^3
• Polarizability: 26.318098 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.97
• Hydrophobicity(logP): 0.068

Product Information

• Purity: 95%; 95+%