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

• ChemBase ID: 92264
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: n1c(nc(c(c1C)CC=C)O)S
• Canonical SMILES: C=CCc1c(C)nc(nc1O)S
• InChI: InChI=1S/C8H10N2OS/c1-3-4-6-5(2)9-8(12)10-7(6)11/h3H,1,4H2,2H3,(H2,9,10,11,12)
• InChIKey: IBWZVOPQOIWLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-(prop-2-en-1-yl)-2-sulfanylpyrimidin-4-ol
• IUPAC Traditional name: 6-methyl-5-(prop-2-en-1-yl)-2-sulfanylpyrimidin-4-ol
• Synonyms: 5-Allyl-4-hydroxy-2-mercapto-6-methylpyrimidine

Database IDs

• MDL Number: MFCD00124405
• PubChem SID: 162078962
• PubChem CID: 697213

CALCULATED PROPERTIES

• Acid pKa: 9.224687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3424807
• LogD (pH = 7.4): 2.3363507
• Log P: 2.3425617
• Molar Refractivity: 51.8513 cm^3
• Polarizability: 19.265614 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant