4-chloro-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase ID: 44593
• Molecular Formular: C10H15ClN4
• Molecular Mass: 226.7059
• Monoisotopic Mass: 226.09852418
• SMILES: c1(nc(nc(c1)Cl)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(Cl)nc(n1)C
• InChI: InChI=1S/C10H15ClN4/c1-8-12-9(11)7-10(13-8)15-5-3-14(2)4-6-15/h7H,3-6H2,1-2H3
• InChIKey: ATBBOBNXQPZNLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
• Synonyms: 4-Chloro-2-methyl-6-(4-methylpiperazino)pyrimidine

Database IDs

• MDL Number: MFCD09972245
• PubChem SID: 162049356
• PubChem CID: 25918903

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29469284
• LogD (pH = 7.4): 1.8273195
• Log P: 2.0684316
• Molar Refractivity: 64.005 cm^3
• Polarizability: 23.39587 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%