5-(3,4-difluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid

C14H12F2N2O2S — CID 62088307

IUPAC5-(3,4-difluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(Sc2ccc(F)c(F)c2)c(C(=O)O)n1
InChIInChI=1S/C14H12F2N2O2S/c1-7(2)13-17-6-11(12(18-13)14(19)20)21-8-3-4-9(15)10(16)5-8/h3-7H,1-2H3,(H,19,20)
InChIKeyXKTFKHQCABIKER-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.73
Rot. Bonds4

About 5-(3,4-difluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid

5-(3,4-difluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 62088307) has the molecular formula C14H12F2N2O2S and a molecular weight of 310.33 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID62088307
Molecular FormulaC14H12F2N2O2S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name5-(3,4-difluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(Sc2ccc(F)c(F)c2)c(C(=O)O)n1
InChIInChI=1S/C14H12F2N2O2S/c1-7(2)13-17-6-11(12(18-13)14(19)20)21-8-3-4-9(15)10(16)5-8/h3-7H,1-2H3,(H,19,20)
InChIKeyXKTFKHQCABIKER-UHFFFAOYSA-N
XLogP3.73
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(3,4-difluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 62088307) is 5-(3,4-difluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-difluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(3,4-difluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid is CC(C)c1ncc(Sc2ccc(F)c(F)c2)c(C(=O)O)n1.
What is the InChIKey of 5-(3,4-difluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is XKTFKHQCABIKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2S/c1-7(2)13-17-6-11(12(18-13)14(19)20)21-8-3-4-9(15)10(16)5-8/h3-7H,1-2H3,(H,19,20).
What are the key properties of 5-(3,4-difluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-(3,4-difluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 62088307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).