1-(6-methylpyrimidin-4-yl)-1H-pyrazol-5-amine

• ChemBase ID: 243919
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1(c2cc(ncn2)C)c(ccn1)N
• Canonical SMILES: Cc1ncnc(c1)n1nccc1N
• InChI: InChI=1S/C8H9N5/c1-6-4-8(11-5-10-6)13-7(9)2-3-12-13/h2-5H,9H2,1H3
• InChIKey: VSYYHNJMKIMHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyrimidin-4-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(6-methylpyrimidin-4-yl)pyrazol-3-amine
• Synonyms: 1-(6-methylpyrimidin-4-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD16156313
• PubChem SID: 164299829
• PubChem CID: 61964746

CALCULATED PROPERTIES

• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.022611512
• LogD (pH = 7.4): 0.120343626
• Log P: 0.12174672
• Molar Refractivity: 49.9427 cm^3
• Polarizability: 17.859982 Å^3

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): -0.135

Product Information

• Purity: 95%