2-chloro-5-fluoro-4-(4-propan-2-ylphenyl)sulfanylpyrimidine

C13H12ClFN2S — CID 79076013

IUPAC2-chloro-5-fluoro-4-(4-propan-2-ylphenyl)sulfanylpyrimidine
SMILESCC(C)c1ccc(Sc2nc(Cl)ncc2F)cc1
InChIInChI=1S/C13H12ClFN2S/c1-8(2)9-3-5-10(6-4-9)18-12-11(15)7-16-13(14)17-12/h3-8H,1-2H3
InChIKeyFYJDFHFLUVAOJB-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.54
Rot. Bonds3

About 2-chloro-5-fluoro-4-(4-propan-2-ylphenyl)sulfanylpyrimidine

2-chloro-5-fluoro-4-(4-propan-2-ylphenyl)sulfanylpyrimidine (PubChem CID 79076013) has the molecular formula C13H12ClFN2S and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-(4-propan-2-ylphenyl)sulfanylpyrimidine.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-(4-propan-2-ylphenyl)sulfanylpyrimidine
PubChem CID79076013
Molecular FormulaC13H12ClFN2S
Molecular Weight282.77 g/mol
Exact Mass282.04
IUPAC Name2-chloro-5-fluoro-4-(4-propan-2-ylphenyl)sulfanylpyrimidine
SMILESCC(C)c1ccc(Sc2nc(Cl)ncc2F)cc1
InChIInChI=1S/C13H12ClFN2S/c1-8(2)9-3-5-10(6-4-9)18-12-11(15)7-16-13(14)17-12/h3-8H,1-2H3
InChIKeyFYJDFHFLUVAOJB-UHFFFAOYSA-N
XLogP4.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-(4-propan-2-ylphenyl)sulfanylpyrimidine?
The IUPAC name of 2-chloro-5-fluoro-4-(4-propan-2-ylphenyl)sulfanylpyrimidine (CID 79076013) is 2-chloro-5-fluoro-4-(4-propan-2-ylphenyl)sulfanylpyrimidine.
What is the SMILES notation for 2-chloro-5-fluoro-4-(4-propan-2-ylphenyl)sulfanylpyrimidine?
The canonical SMILES for 2-chloro-5-fluoro-4-(4-propan-2-ylphenyl)sulfanylpyrimidine is CC(C)c1ccc(Sc2nc(Cl)ncc2F)cc1.
What is the InChIKey of 2-chloro-5-fluoro-4-(4-propan-2-ylphenyl)sulfanylpyrimidine?
The InChIKey is FYJDFHFLUVAOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2S/c1-8(2)9-3-5-10(6-4-9)18-12-11(15)7-16-13(14)17-12/h3-8H,1-2H3.
What are the key properties of 2-chloro-5-fluoro-4-(4-propan-2-ylphenyl)sulfanylpyrimidine?
2-chloro-5-fluoro-4-(4-propan-2-ylphenyl)sulfanylpyrimidine has a molecular weight of 282.77 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-(4-propan-2-ylphenyl)sulfanylpyrimidine is sourced from PubChem (CID 79076013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).