5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid

C12H9F3N2O3S — CID 666743

IUPAC5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(SCc2ccc(C(=O)O)o2)n1
InChIInChI=1S/C12H9F3N2O3S/c1-6-4-9(12(13,14)15)17-11(16-6)21-5-7-2-3-8(20-7)10(18)19/h2-4H,5H2,1H3,(H,18,19)
InChIKeyNQTKTDJZTAKSLU-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.39
Rot. Bonds4

About 5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid

5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 666743) has the molecular formula C12H9F3N2O3S and a molecular weight of 318.28 g/mol. Its IUPAC name is 5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
PubChem CID666743
Molecular FormulaC12H9F3N2O3S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(SCc2ccc(C(=O)O)o2)n1
InChIInChI=1S/C12H9F3N2O3S/c1-6-4-9(12(13,14)15)17-11(16-6)21-5-7-2-3-8(20-7)10(18)19/h2-4H,5H2,1H3,(H,18,19)
InChIKeyNQTKTDJZTAKSLU-UHFFFAOYSA-N
XLogP3.39
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid (CID 666743) is 5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid is Cc1cc(C(F)(F)F)nc(SCc2ccc(C(=O)O)o2)n1.
What is the InChIKey of 5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is NQTKTDJZTAKSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S/c1-6-4-9(12(13,14)15)17-11(16-6)21-5-7-2-3-8(20-7)10(18)19/h2-4H,5H2,1H3,(H,18,19).
What are the key properties of 5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 318.28 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 666743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).