4-ethoxy-5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline

C15H18FN3OS — CID 65038499

IUPAC4-ethoxy-5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline
SMILESCCOc1cc(Sc2nc(C)c(C)c(C)n2)c(N)cc1F
InChIInChI=1S/C15H18FN3OS/c1-5-20-13-7-14(12(17)6-11(13)16)21-15-18-9(3)8(2)10(4)19-15/h6-7H,5,17H2,1-4H3
InChIKeyGGLGRMUXEXFADS-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.67
Rot. Bonds4

About 4-ethoxy-5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline

4-ethoxy-5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline (PubChem CID 65038499) has the molecular formula C15H18FN3OS and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline
PubChem CID65038499
Molecular FormulaC15H18FN3OS
Molecular Weight307.39 g/mol
Exact Mass307.12
IUPAC Name4-ethoxy-5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline
SMILESCCOc1cc(Sc2nc(C)c(C)c(C)n2)c(N)cc1F
InChIInChI=1S/C15H18FN3OS/c1-5-20-13-7-14(12(17)6-11(13)16)21-15-18-9(3)8(2)10(4)19-15/h6-7H,5,17H2,1-4H3
InChIKeyGGLGRMUXEXFADS-UHFFFAOYSA-N
XLogP3.67
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.67
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 4-ethoxy-5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline?
The IUPAC name of 4-ethoxy-5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline (CID 65038499) is 4-ethoxy-5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline?
The canonical SMILES for 4-ethoxy-5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline is CCOc1cc(Sc2nc(C)c(C)c(C)n2)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline?
The InChIKey is GGLGRMUXEXFADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3OS/c1-5-20-13-7-14(12(17)6-11(13)16)21-15-18-9(3)8(2)10(4)19-15/h6-7H,5,17H2,1-4H3.
What are the key properties of 4-ethoxy-5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline?
4-ethoxy-5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline has a molecular weight of 307.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline is sourced from PubChem (CID 65038499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).