4-chloro-2-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase ID: 234905
• Molecular Formular: C9H13ClN4
• Molecular Mass: 212.67932
• Monoisotopic Mass: 212.08287412
• SMILES: n1c(N2CCN(CC2)C)nccc1Cl
• Canonical SMILES: CN1CCN(CC1)c1nccc(n1)Cl
• InChI: InChI=1S/C9H13ClN4/c1-13-4-6-14(7-5-13)9-11-3-2-8(10)12-9/h2-3H,4-7H2,1H3
• InChIKey: ZYWHXNPWXUXKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-(4-methylpiperazin-1-yl)pyrimidine
• Synonyms: 4-chloro-2-(4-methylpiperazin-1-yl)pyrimidine

Database IDs

• MDL Number: MFCD14607614
• PubChem SID: 164290815
• PubChem CID: 21737481

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1911647
• LogD (pH = 7.4): 1.2966648
• Log P: 1.5079068
• Molar Refractivity: 59.0131 cm^3
• Polarizability: 21.639849 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.192

Product Information

• Purity: 95%