5-(2-chloro-4-fluorophenyl)sulfanyl-N,2,6-trimethylpyrimidin-4-amine

C13H13ClFN3S — CID 166806059

IUPAC5-(2-chloro-4-fluorophenyl)sulfanyl-N,2,6-trimethylpyrimidin-4-amine
SMILESCNc1nc(C)nc(C)c1Sc1ccc(F)cc1Cl
InChIInChI=1S/C13H13ClFN3S/c1-7-12(13(16-3)18-8(2)17-7)19-11-5-4-9(15)6-10(11)14/h4-6H,1-3H3,(H,16,17,18)
InChIKeyOSXLWBVEKNTKLP-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.08
Rot. Bonds3

About 5-(2-chloro-4-fluorophenyl)sulfanyl-N,2,6-trimethylpyrimidin-4-amine

5-(2-chloro-4-fluorophenyl)sulfanyl-N,2,6-trimethylpyrimidin-4-amine (PubChem CID 166806059) has the molecular formula C13H13ClFN3S and a molecular weight of 297.79 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)sulfanyl-N,2,6-trimethylpyrimidin-4-amine.

Molecular Properties

Compound Name5-(2-chloro-4-fluorophenyl)sulfanyl-N,2,6-trimethylpyrimidin-4-amine
PubChem CID166806059
Molecular FormulaC13H13ClFN3S
Molecular Weight297.79 g/mol
Exact Mass297.05
IUPAC Name5-(2-chloro-4-fluorophenyl)sulfanyl-N,2,6-trimethylpyrimidin-4-amine
SMILESCNc1nc(C)nc(C)c1Sc1ccc(F)cc1Cl
InChIInChI=1S/C13H13ClFN3S/c1-7-12(13(16-3)18-8(2)17-7)19-11-5-4-9(15)6-10(11)14/h4-6H,1-3H3,(H,16,17,18)
InChIKeyOSXLWBVEKNTKLP-UHFFFAOYSA-N
XLogP4.08
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)sulfanyl-N,2,6-trimethylpyrimidin-4-amine?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)sulfanyl-N,2,6-trimethylpyrimidin-4-amine (CID 166806059) is 5-(2-chloro-4-fluorophenyl)sulfanyl-N,2,6-trimethylpyrimidin-4-amine.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)sulfanyl-N,2,6-trimethylpyrimidin-4-amine?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)sulfanyl-N,2,6-trimethylpyrimidin-4-amine is CNc1nc(C)nc(C)c1Sc1ccc(F)cc1Cl.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)sulfanyl-N,2,6-trimethylpyrimidin-4-amine?
The InChIKey is OSXLWBVEKNTKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3S/c1-7-12(13(16-3)18-8(2)17-7)19-11-5-4-9(15)6-10(11)14/h4-6H,1-3H3,(H,16,17,18).
What are the key properties of 5-(2-chloro-4-fluorophenyl)sulfanyl-N,2,6-trimethylpyrimidin-4-amine?
5-(2-chloro-4-fluorophenyl)sulfanyl-N,2,6-trimethylpyrimidin-4-amine has a molecular weight of 297.79 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluorophenyl)sulfanyl-N,2,6-trimethylpyrimidin-4-amine is sourced from PubChem (CID 166806059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).