2-{1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methyl-1,2-dihydropyridin-3-yl}ethan-1-ol

• ChemBase ID: 102647
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: CC1N(Cc2cnc(C)nc2N)C=CC=C1CCO
• Canonical SMILES: OCCC1=CC=CN(C1C)Cc1cnc(nc1N)C
• InChI: InChI=1S/C14H20N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,10,19H,5,7,9H2,1-2H3,(H2,15,16,17)
• InChIKey: UZLPMHGCXVJFGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methyl-1,2-dihydropyridin-3-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methyl-2H-pyridin-3-yl}ethanol
• Synonyms: Pyrithiamine Hydrobromide; 1-([4-Amino-2-methyl]-5-pyrimidylmethyl)-2-methyl-3-(β-hydroxyethyl)pyridinium bromide; NEOPYRITHIAMINE

Database IDs

• CAS Number: 534-64-5
• EC Number: 208-604-8
• PubChem SID: 162090199
• PubChem CID: 416151

CALCULATED PROPERTIES

• Acid pKa: 15.928081
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0998559
• LogD (pH = 7.4): 0.4409322
• Log P: 0.66755295
• Molar Refractivity: 79.3315 cm^3
• Polarizability: 28.553347 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: ~95%

DETAILS

MP Biomedicals - 02102434

Hydrobromide
Thiamine Antagonist
Purity: ~95%
Yellow to off-white crystals.