2-chloro-5-fluoro-4-(4-methoxyphenyl)sulfanylpyrimidine

C11H8ClFN2OS — CID 79076417

IUPAC2-chloro-5-fluoro-4-(4-methoxyphenyl)sulfanylpyrimidine
SMILESCOc1ccc(Sc2nc(Cl)ncc2F)cc1
InChIInChI=1S/C11H8ClFN2OS/c1-16-7-2-4-8(5-3-7)17-10-9(13)6-14-11(12)15-10/h2-6H,1H3
InChIKeyXRLWGQOQPRJPHZ-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.43
Rot. Bonds3

About 2-chloro-5-fluoro-4-(4-methoxyphenyl)sulfanylpyrimidine

2-chloro-5-fluoro-4-(4-methoxyphenyl)sulfanylpyrimidine (PubChem CID 79076417) has the molecular formula C11H8ClFN2OS and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-(4-methoxyphenyl)sulfanylpyrimidine.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-(4-methoxyphenyl)sulfanylpyrimidine
PubChem CID79076417
Molecular FormulaC11H8ClFN2OS
Molecular Weight270.72 g/mol
Exact Mass270.00
IUPAC Name2-chloro-5-fluoro-4-(4-methoxyphenyl)sulfanylpyrimidine
SMILESCOc1ccc(Sc2nc(Cl)ncc2F)cc1
InChIInChI=1S/C11H8ClFN2OS/c1-16-7-2-4-8(5-3-7)17-10-9(13)6-14-11(12)15-10/h2-6H,1H3
InChIKeyXRLWGQOQPRJPHZ-UHFFFAOYSA-N
XLogP3.43
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-(4-methoxyphenyl)sulfanylpyrimidine?
The IUPAC name of 2-chloro-5-fluoro-4-(4-methoxyphenyl)sulfanylpyrimidine (CID 79076417) is 2-chloro-5-fluoro-4-(4-methoxyphenyl)sulfanylpyrimidine.
What is the SMILES notation for 2-chloro-5-fluoro-4-(4-methoxyphenyl)sulfanylpyrimidine?
The canonical SMILES for 2-chloro-5-fluoro-4-(4-methoxyphenyl)sulfanylpyrimidine is COc1ccc(Sc2nc(Cl)ncc2F)cc1.
What is the InChIKey of 2-chloro-5-fluoro-4-(4-methoxyphenyl)sulfanylpyrimidine?
The InChIKey is XRLWGQOQPRJPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2OS/c1-16-7-2-4-8(5-3-7)17-10-9(13)6-14-11(12)15-10/h2-6H,1H3.
What are the key properties of 2-chloro-5-fluoro-4-(4-methoxyphenyl)sulfanylpyrimidine?
2-chloro-5-fluoro-4-(4-methoxyphenyl)sulfanylpyrimidine has a molecular weight of 270.72 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-(4-methoxyphenyl)sulfanylpyrimidine is sourced from PubChem (CID 79076417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).