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

• ChemBase ID: 67073
• Molecular Formular: C9H15N5
• Molecular Mass: 193.2489
• Monoisotopic Mass: 193.13274551
• SMILES: c1nc(cc(n1)N1CCN(CC1)C)N
• Canonical SMILES: CN1CCN(CC1)c1ncnc(c1)N
• InChI: InChI=1S/C9H15N5/c1-13-2-4-14(5-3-13)9-6-8(10)11-7-12-9/h6-7H,2-5H2,1H3,(H2,10,11,12)
• InChIKey: NBVLAXUVAVBGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
• Synonyms: 4-Amino-6-(4-methyl-1-piperazinyl)pyrimidine

Database IDs

• CAS Number: 96225-96-6
• MDL Number: MFCD09999229
• PubChem SID: 162032809
• PubChem CID: 13394195

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4958875
• LogD (pH = 7.4): -0.022235403
• Log P: 0.364888
• Molar Refractivity: 58.5284 cm^3
• Polarizability: 20.818304 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+%; 98%