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

• ChemBase ID: 67032
• Molecular Formular: C9H15N5
• Molecular Mass: 193.2489
• Monoisotopic Mass: 193.13274551
• SMILES: c1(nc(ccn1)N)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nccc(n1)N
• InChI: InChI=1S/C9H15N5/c1-13-4-6-14(7-5-13)9-11-3-2-8(10)12-9/h2-3H,4-7H2,1H3,(H2,10,11,12)
• InChIKey: KLIWECWTESIKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
• Synonyms: 2-(4-Methyl-1-piperazinyl)-4-pyrimidinamine

Database IDs

• CAS Number: 57005-71-7
• MDL Number: MFCD09999199
• PubChem SID: 162032768
• PubChem CID: 45789702

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.80278
• LogD (pH = 7.4): 0.18554635
• Log P: 0.44921649
• Molar Refractivity: 58.1609 cm^3
• Polarizability: 20.822506 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

Product Information

• Purity: 95+%