4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase ID: 57484
• Molecular Formular: C9H14ClN5
• Molecular Mass: 227.69396
• Monoisotopic Mass: 227.09377315
• SMILES: n1c(N2CCN(CC2)C)cc(nc1N)Cl
• Canonical SMILES: CN1CCN(CC1)c1cc(Cl)nc(n1)N
• InChI: InChI=1S/C9H14ClN5/c1-14-2-4-15(5-3-14)8-6-7(10)12-9(11)13-8/h6H,2-5H2,1H3,(H2,11,12,13)
• InChIKey: NIQPQNNFLHVTLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• Synonyms: 4-chloro-6-(4-methyl-1-piperazinyl)-2-pyrimidinamine; 4-Chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

Database IDs

• CAS Number: 322691-38-3
• MDL Number: MFCD00665929
• PubChem SID: 162062247
• PubChem CID: 1484519

CALCULATED PROPERTIES

• Acid pKa: 16.374714
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.52765465
• LogD (pH = 7.4): 1.025492
• Log P: 1.2734383
• Molar Refractivity: 64.027 cm^3
• Polarizability: 22.793537 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