2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-methoxyaniline

C13H14FN3OS — CID 55217431

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-methoxyaniline
SMILESCOc1cc(Sc2nc(C)cc(C)n2)c(N)cc1F
InChIInChI=1S/C13H14FN3OS/c1-7-4-8(2)17-13(16-7)19-12-6-11(18-3)9(14)5-10(12)15/h4-6H,15H2,1-3H3
InChIKeyGBAPHLDJXZEASI-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.97
Rot. Bonds3

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-methoxyaniline

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-methoxyaniline (PubChem CID 55217431) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-methoxyaniline.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-methoxyaniline
PubChem CID55217431
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-methoxyaniline
SMILESCOc1cc(Sc2nc(C)cc(C)n2)c(N)cc1F
InChIInChI=1S/C13H14FN3OS/c1-7-4-8(2)17-13(16-7)19-12-6-11(18-3)9(14)5-10(12)15/h4-6H,15H2,1-3H3
InChIKeyGBAPHLDJXZEASI-UHFFFAOYSA-N
XLogP2.97
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-methoxyaniline?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-methoxyaniline (CID 55217431) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-methoxyaniline.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-methoxyaniline?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-methoxyaniline is COc1cc(Sc2nc(C)cc(C)n2)c(N)cc1F.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-methoxyaniline?
The InChIKey is GBAPHLDJXZEASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS/c1-7-4-8(2)17-13(16-7)19-12-6-11(18-3)9(14)5-10(12)15/h4-6H,15H2,1-3H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-methoxyaniline?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-methoxyaniline has a molecular weight of 279.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-5-fluoro-4-methoxyaniline is sourced from PubChem (CID 55217431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).