2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-ol

• ChemBase ID: 34158
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: c1(nc(nc(c1CC=C)C)N)O
• Canonical SMILES: C=CCc1c(C)nc(nc1O)N
• InChI: InChI=1S/C8H11N3O/c1-3-4-6-5(2)10-8(9)11-7(6)12/h3H,1,4H2,2H3,(H3,9,10,11,12)
• InChIKey: GHNPMIYKCHMCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-ol
• IUPAC Traditional name: 2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-ol
• Synonyms: 5-Allyl-2-amino-6-methylpyrimidin-4-ol; 5-allyl-2-amino-6-methyl-4-pyrimidinol; 5-Allyl-2-amino-4-hydroxy-6-methylpyrimidine

Database IDs

• CAS Number: 6957-86-4
• MDL Number: MFCD00269503
• PubChem SID: 160997465
• PubChem CID: 248387

CALCULATED PROPERTIES

• Acid pKa: 12.995355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4200146
• LogD (pH = 7.4): 1.4204179
• Log P: 1.4204286
• Molar Refractivity: 48.5419 cm^3
• Polarizability: 17.33704 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false