1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 124604
• Molecular Formular: C10H13ClN4O
• Molecular Mass: 240.68942
• Monoisotopic Mass: 240.07778874
• SMILES: n1c(N2CCN(C(=O)C)CC2)ccnc1Cl
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ccnc(n1)Cl
• InChI: InChI=1S/C10H13ClN4O/c1-8(16)14-4-6-15(7-5-14)9-2-3-12-10(11)13-9/h2-3H,4-7H2,1H3
• InChIKey: WAIIGUJGWCEXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethanone
• Synonyms: 1-(4-(2-chloropyrimidin-4-yl)piperazin-1-yl)ethanone

Database IDs

• PubChem SID: 162218957
• PubChem CID: 22308324

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.73433197
• LogD (pH = 7.4): 0.7347952
• Log P: 0.7348011
• Molar Refractivity: 63.2843 cm^3
• Polarizability: 23.274515 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true