2-chloro-1-[4-(pyrimidin-5-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 61251
• Molecular Formular: C10H13ClN4O
• Molecular Mass: 240.68942
• Monoisotopic Mass: 240.07778874
• SMILES: C1CN(CCN1c1cncnc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1cncnc1
• InChI: InChI=1S/C10H13ClN4O/c11-5-10(16)15-3-1-14(2-4-15)9-6-12-8-13-7-9/h6-8H,1-5H2
• InChIKey: SOXBUMREPVEBAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(pyrimidin-5-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(pyrimidin-5-yl)piperazin-1-yl]ethanone
• Synonyms: 5-[4-(Chloroacetyl)piperazin-1-yl]pyrimidine

Database IDs

• MDL Number: MFCD19103649
• PubChem SID: 162026992
• PubChem CID: 56760907

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2310038
• LogD (pH = 7.4): -0.23086473
• Log P: -0.23086296
• Molar Refractivity: 62.2254 cm^3
• Polarizability: 23.110804 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false