4-chloro-6-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase ID: 48354
• Molecular Formular: C9H13ClN4
• Molecular Mass: 212.67932
• Monoisotopic Mass: 212.08287412
• SMILES: c1(N2CCN(CC2)C)cc(ncn1)Cl
• Canonical SMILES: CN1CCN(CC1)c1ncnc(c1)Cl
• InChI: InChI=1S/C9H13ClN4/c1-13-2-4-14(5-3-13)9-6-8(10)11-7-12-9/h6-7H,2-5H2,1H3
• InChIKey: KOWHHKHQQJATPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(4-methylpiperazin-1-yl)pyrimidine
• Synonyms: 4-Chloro-6-(4-methyl-1-piperazinyl)pyrimidine; 4-chloro-6-(4-methylpiperazin-1-yl)pyrimidine

Database IDs

• CAS Number: 27174-60-3
• MDL Number: MFCD05739691
• PubChem SID: 162053117
• PubChem CID: 8178074

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.31030554
• LogD (pH = 7.4): 1.1981013
• Log P: 1.4235783
• Molar Refractivity: 59.3806 cm^3
• Polarizability: 21.636099 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.409

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%