2-[(4-amino-6-hydroxypyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide

• ChemBase ID: 312012
• Molecular Formular: C8H12N4O2S
• Molecular Mass: 228.27148
• Monoisotopic Mass: 228.06809664
• SMILES: n1c(nc(cc1N)O)SCC(=O)N(C)C
• Canonical SMILES: Nc1nc(SCC(=O)N(C)C)nc(c1)O
• InChI: InChI=1S/C8H12N4O2S/c1-12(2)7(14)4-15-8-10-5(9)3-6(13)11-8/h3H,4H2,1-2H3,(H3,9,10,11,13)
• InChIKey: WZVUIKDWCPCMPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-amino-6-hydroxypyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(4-amino-6-hydroxypyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
• Synonyms: 2-[(4-amino-6-hydroxy-2-pyrimidinyl)thio]-N,N-dimethylacetamide

Database IDs

• CAS Number: 571922-95-7
• MDL Number: MFCD03641774

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21809286
• LogD (pH = 7.4): 0.22018997
• Log P: 0.22022134
• Molar Refractivity: 60.5833 cm^3
• Polarizability: 22.01585 Å^3
• Polar Surface Area: 92.34 Å^2