2-[4-methyl-6-(piperazin-1-yl)pyrimidin-2-yl]phenol hydrochloride

• ChemBase ID: 143826
• Molecular Formular: C15H19ClN4O
• Molecular Mass: 306.79056
• Monoisotopic Mass: 306.12473893
• SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCNCC1.Cl
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCNCC1.Cl
• InChI: InChI=1S/C15H18N4O.ClH/c1-11-10-14(19-8-6-16-7-9-19)18-15(17-11)12-4-2-3-5-13(12)20;/h2-5,10,16,20H,6-9H2,1H3;1H
• InChIKey: SLERDMUHEGASCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-6-(piperazin-1-yl)pyrimidin-2-yl]phenol hydrochloride
• IUPAC Traditional name: 2-[4-methyl-6-(piperazin-1-yl)pyrimidin-2-yl]phenol hydrochloride
• Synonyms: 2-(4-Methyl-6-piperazin-1-ylpyrimidin-2-yl)phenol hydrochloride

Database IDs

• MDL Number: MFCD18071240
• PubChem SID: 162238043
• PubChem CID: 71311030

CALCULATED PROPERTIES

• Acid pKa: 7.3243775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.51132226
• LogD (pH = 7.4): 1.1403433
• Log P: 1.2798347
• Molar Refractivity: 90.2033 cm^3
• Polarizability: 30.48606 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C15H19ClN4O

DETAILS

Sigma Aldrich - CBR00950

Other Notes
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