4-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid

C13H9F3N2O3S — CID 135636416

IUPAC4-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc(C(F)(F)F)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H9F3N2O3S/c14-13(15,16)9-5-10(19)18-12(17-9)22-6-7-1-3-8(4-2-7)11(20)21/h1-5H,6H2,(H,20,21)(H,17,18,19)
InChIKeyXKBIRBMMIAPIIM-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.78
Rot. Bonds4

About 4-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid

4-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 135636416) has the molecular formula C13H9F3N2O3S and a molecular weight of 330.29 g/mol. Its IUPAC name is 4-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID135636416
Molecular FormulaC13H9F3N2O3S
Molecular Weight330.29 g/mol
Exact Mass330.03
IUPAC Name4-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc(C(F)(F)F)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H9F3N2O3S/c14-13(15,16)9-5-10(19)18-12(17-9)22-6-7-1-3-8(4-2-7)11(20)21/h1-5H,6H2,(H,20,21)(H,17,18,19)
InChIKeyXKBIRBMMIAPIIM-UHFFFAOYSA-N
XLogP2.78
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 135636416) is 4-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nc(C(F)(F)F)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is XKBIRBMMIAPIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3S/c14-13(15,16)9-5-10(19)18-12(17-9)22-6-7-1-3-8(4-2-7)11(20)21/h1-5H,6H2,(H,20,21)(H,17,18,19).
What are the key properties of 4-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
4-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 330.29 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 135636416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).