4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-amine

• ChemBase ID: 13575
• Molecular Formular: C9H14ClN5
• Molecular Mass: 227.69396
• Monoisotopic Mass: 227.09377315
• SMILES: c1(c(ncnc1N1CCN(CC1)C)Cl)N
• Canonical SMILES: CN1CCN(CC1)c1ncnc(c1N)Cl
• InChI: InChI=1S/C9H14ClN5/c1-14-2-4-15(5-3-14)9-7(11)8(10)12-6-13-9/h6H,2-5,11H2,1H3
• InChIKey: YFUZRBRRNUSCQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-amine
• IUPAC Traditional name: 4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-amine
• Synonyms: 4-Chloro-6-(4-methyl-piperazin-1-yl)-pyrimidin-5-ylamine

Database IDs

• CAS Number: 84762-68-5
• MDL Number: MFCD00473296
• PubChem SID: 160976882
• PubChem CID: 1085197

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0769423
• LogD (pH = 7.4): 0.39418253
• Log P: 0.5946523
• Molar Refractivity: 64.081 cm^3
• Polarizability: 22.7986 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false