5-(4-fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid

C14H13FN2O2S — CID 62087057

IUPAC5-(4-fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(Sc2ccc(F)cc2)c(C(=O)O)n1
InChIInChI=1S/C14H13FN2O2S/c1-8(2)13-16-7-11(12(17-13)14(18)19)20-10-5-3-9(15)4-6-10/h3-8H,1-2H3,(H,18,19)
InChIKeyXKHKFIURXCBWNR-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.59
Rot. Bonds4

About 5-(4-fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid

5-(4-fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 62087057) has the molecular formula C14H13FN2O2S and a molecular weight of 292.33 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID62087057
Molecular FormulaC14H13FN2O2S
Molecular Weight292.33 g/mol
Exact Mass292.07
IUPAC Name5-(4-fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(Sc2ccc(F)cc2)c(C(=O)O)n1
InChIInChI=1S/C14H13FN2O2S/c1-8(2)13-16-7-11(12(17-13)14(18)19)20-10-5-3-9(15)4-6-10/h3-8H,1-2H3,(H,18,19)
InChIKeyXKHKFIURXCBWNR-UHFFFAOYSA-N
XLogP3.59
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 62087057) is 5-(4-fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid is CC(C)c1ncc(Sc2ccc(F)cc2)c(C(=O)O)n1.
What is the InChIKey of 5-(4-fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is XKHKFIURXCBWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-8(2)13-16-7-11(12(17-13)14(18)19)20-10-5-3-9(15)4-6-10/h3-8H,1-2H3,(H,18,19).
What are the key properties of 5-(4-fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-(4-fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 62087057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).