2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid

C13H11FN2O2S — CID 55099616

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid
SMILESCc1cc(C)nc(Sc2c(F)cccc2C(=O)O)n1
InChIInChI=1S/C13H11FN2O2S/c1-7-6-8(2)16-13(15-7)19-11-9(12(17)18)4-3-5-10(11)14/h3-6H,1-2H3,(H,17,18)
InChIKeyLYEUIJUSEKBHBL-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.08
Rot. Bonds3

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid (PubChem CID 55099616) has the molecular formula C13H11FN2O2S and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid
PubChem CID55099616
Molecular FormulaC13H11FN2O2S
Molecular Weight278.31 g/mol
Exact Mass278.05
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid
SMILESCc1cc(C)nc(Sc2c(F)cccc2C(=O)O)n1
InChIInChI=1S/C13H11FN2O2S/c1-7-6-8(2)16-13(15-7)19-11-9(12(17)18)4-3-5-10(11)14/h3-6H,1-2H3,(H,17,18)
InChIKeyLYEUIJUSEKBHBL-UHFFFAOYSA-N
XLogP3.08
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid (CID 55099616) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid is Cc1cc(C)nc(Sc2c(F)cccc2C(=O)O)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid?
The InChIKey is LYEUIJUSEKBHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2S/c1-7-6-8(2)16-13(15-7)19-11-9(12(17)18)4-3-5-10(11)14/h3-6H,1-2H3,(H,17,18).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid has a molecular weight of 278.31 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid is sourced from PubChem (CID 55099616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).