2-(4-methylpiperazin-1-yl)pyrimidin-5-amine

• ChemBase ID: 68294
• Molecular Formular: C9H15N5
• Molecular Mass: 193.2489
• Monoisotopic Mass: 193.13274551
• SMILES: c1(ncc(cn1)N)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(cn1)N
• InChI: InChI=1S/C9H15N5/c1-13-2-4-14(5-3-13)9-11-6-8(10)7-12-9/h6-7H,2-5,10H2,1H3
• InChIKey: IJAHRSPWFZQXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)pyrimidin-5-amine
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)pyrimidin-5-amine
• Synonyms: 2-(4-Methylpiperazin-1-yl)pyrimidin-5-amine

Database IDs

• CAS Number: 943757-74-2
• MDL Number: MFCD13193411
• PubChem SID: 162034026
• PubChem CID: 56828412

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0004528
• LogD (pH = 7.4): -0.42603093
• Log P: -0.14524104
• Molar Refractivity: 57.8474 cm^3
• Polarizability: 20.827038 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+%; 97%