2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6-fluorobenzoic acid

C13H11FN2O4S — CID 4232045

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6-fluorobenzoic acid
SMILESCOc1cc(OC)nc(Sc2cccc(F)c2C(=O)O)n1
InChIInChI=1S/C13H11FN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyDMGCJIJOLXFFLX-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.48
Rot. Bonds5

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

2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6-fluorobenzoic acid (PubChem CID 4232045) has the molecular formula C13H11FN2O4S and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6-fluorobenzoic acid
PubChem CID4232045
Molecular FormulaC13H11FN2O4S
Molecular Weight310.31 g/mol
Exact Mass310.04
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6-fluorobenzoic acid
SMILESCOc1cc(OC)nc(Sc2cccc(F)c2C(=O)O)n1
InChIInChI=1S/C13H11FN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyDMGCJIJOLXFFLX-UHFFFAOYSA-N
XLogP2.48
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6-fluorobenzoic acid?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6-fluorobenzoic acid (CID 4232045) is 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6-fluorobenzoic acid.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6-fluorobenzoic acid?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6-fluorobenzoic acid is COc1cc(OC)nc(Sc2cccc(F)c2C(=O)O)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6-fluorobenzoic acid?
The InChIKey is DMGCJIJOLXFFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18).
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6-fluorobenzoic acid?
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6-fluorobenzoic acid has a molecular weight of 310.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6-fluorobenzoic acid is sourced from PubChem (CID 4232045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).