2-{[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase ID: 310753
• Molecular Formular: C9H11N5O
• Molecular Mass: 205.21654
• Monoisotopic Mass: 205.09636
• SMILES: n1(c2cc(ncn2)NCCO)nccc1
• Canonical SMILES: OCCNc1ncnc(c1)n1cccn1
• InChI: InChI=1S/C9H11N5O/c15-5-3-10-8-6-9(12-7-11-8)14-4-1-2-13-14/h1-2,4,6-7,15H,3,5H2,(H,10,11,12)
• InChIKey: IKARSNBTEKSRDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[6-(pyrazol-1-yl)pyrimidin-4-yl]amino}ethanol
• Synonyms: 2-{[6-(1H-pyrazol-1-yl)-4-pyrimidinyl]amino}ethanol

Database IDs

• CAS Number: 415699-68-2
• MDL Number: MFCD00697504

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.34040827
• LogD (pH = 7.4): 0.09721649
• Log P: 0.10714514
• Molar Refractivity: 58.1971 cm^3
• Polarizability: 20.424015 Å^3
• Polar Surface Area: 75.86 Å^2