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

C17H11F3N2O3S — CID 2991365

IUPAC5-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)o1
InChIInChI=1S/C17H11F3N2O3S/c18-17(19,20)14-8-12(10-4-2-1-3-5-10)21-16(22-14)26-9-11-6-7-13(25-11)15(23)24/h1-8H,9H2,(H,23,24)
InChIKeyDETFJTGEBSDPJL-UHFFFAOYSA-N
MW380.35 g/mol
LogP4.75
Rot. Bonds5

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

5-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 2991365) has the molecular formula C17H11F3N2O3S and a molecular weight of 380.35 g/mol. Its IUPAC name is 5-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
PubChem CID2991365
Molecular FormulaC17H11F3N2O3S
Molecular Weight380.35 g/mol
Exact Mass380.04
IUPAC Name5-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)o1
InChIInChI=1S/C17H11F3N2O3S/c18-17(19,20)14-8-12(10-4-2-1-3-5-10)21-16(22-14)26-9-11-6-7-13(25-11)15(23)24/h1-8H,9H2,(H,23,24)
InChIKeyDETFJTGEBSDPJL-UHFFFAOYSA-N
XLogP4.75
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-furan-2-carboxylic acid
CID 654912
5-({[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]-thio}methyl)-2-furoic acid
CID 666743
S-(4,6-dimethylpyrimidin-2-yl) 5-(2-phenylethynyl)furan-2-carbothioate
CID 168269364
5-{[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]methyl}-2-furoic acid
CID 2237836
[6-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate
CID 7218019
5-[[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 1867760
5-[[4-[Cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 8104726
5-[[4-(4-Benzylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 45987709
5-[[4-(4-Acetylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 45987710
5-[[4-Methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 45987720
5-[[4-[2-(3,4-Dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 46142843
5-[[4-[4-(2-Fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 46142852

Frequently Asked Questions

What is the IUPAC name of 5-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid (CID 2991365) is 5-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid is O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)o1.
What is the InChIKey of 5-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is DETFJTGEBSDPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3S/c18-17(19,20)14-8-12(10-4-2-1-3-5-10)21-16(22-14)26-9-11-6-7-13(25-11)15(23)24/h1-8H,9H2,(H,23,24).
What are the key properties of 5-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
5-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 380.35 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 2991365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).