2-[6-(4-fluoroanilino)-2-methylsulfanylpyrimidin-4-yl]ethanol

C13H14FN3OS — CID 67109879

IUPAC2-[6-(4-fluoroanilino)-2-methylsulfanylpyrimidin-4-yl]ethanol
SMILESCSc1nc(CCO)cc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C13H14FN3OS/c1-19-13-16-11(6-7-18)8-12(17-13)15-10-4-2-9(14)3-5-10/h2-5,8,18H,6-7H2,1H3,(H,15,16,17)
InChIKeyZUDMCPYXFJEXKT-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.62
Rot. Bonds5

About 2-[6-(4-fluoroanilino)-2-methylsulfanylpyrimidin-4-yl]ethanol

2-[6-(4-fluoroanilino)-2-methylsulfanylpyrimidin-4-yl]ethanol (PubChem CID 67109879) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[6-(4-fluoroanilino)-2-methylsulfanylpyrimidin-4-yl]ethanol.

Molecular Properties

Compound Name2-[6-(4-fluoroanilino)-2-methylsulfanylpyrimidin-4-yl]ethanol
PubChem CID67109879
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name2-[6-(4-fluoroanilino)-2-methylsulfanylpyrimidin-4-yl]ethanol
SMILESCSc1nc(CCO)cc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C13H14FN3OS/c1-19-13-16-11(6-7-18)8-12(17-13)15-10-4-2-9(14)3-5-10/h2-5,8,18H,6-7H2,1H3,(H,15,16,17)
InChIKeyZUDMCPYXFJEXKT-UHFFFAOYSA-N
XLogP2.62
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluoroanilino)-2-methylsulfanylpyrimidin-4-yl]ethanol?
The IUPAC name of 2-[6-(4-fluoroanilino)-2-methylsulfanylpyrimidin-4-yl]ethanol (CID 67109879) is 2-[6-(4-fluoroanilino)-2-methylsulfanylpyrimidin-4-yl]ethanol.
What is the SMILES notation for 2-[6-(4-fluoroanilino)-2-methylsulfanylpyrimidin-4-yl]ethanol?
The canonical SMILES for 2-[6-(4-fluoroanilino)-2-methylsulfanylpyrimidin-4-yl]ethanol is CSc1nc(CCO)cc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 2-[6-(4-fluoroanilino)-2-methylsulfanylpyrimidin-4-yl]ethanol?
The InChIKey is ZUDMCPYXFJEXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS/c1-19-13-16-11(6-7-18)8-12(17-13)15-10-4-2-9(14)3-5-10/h2-5,8,18H,6-7H2,1H3,(H,15,16,17).
What are the key properties of 2-[6-(4-fluoroanilino)-2-methylsulfanylpyrimidin-4-yl]ethanol?
2-[6-(4-fluoroanilino)-2-methylsulfanylpyrimidin-4-yl]ethanol has a molecular weight of 279.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluoroanilino)-2-methylsulfanylpyrimidin-4-yl]ethanol is sourced from PubChem (CID 67109879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).