5-fluoro-4-methoxy-2-(5-methylpyrimidin-2-yl)sulfanylaniline

C12H12FN3OS — CID 55217238

IUPAC5-fluoro-4-methoxy-2-(5-methylpyrimidin-2-yl)sulfanylaniline
SMILESCOc1cc(Sc2ncc(C)cn2)c(N)cc1F
InChIInChI=1S/C12H12FN3OS/c1-7-5-15-12(16-6-7)18-11-4-10(17-2)8(13)3-9(11)14/h3-6H,14H2,1-2H3
InChIKeySVHORUCOOCQOLL-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.67
Rot. Bonds3

About 5-fluoro-4-methoxy-2-(5-methylpyrimidin-2-yl)sulfanylaniline

5-fluoro-4-methoxy-2-(5-methylpyrimidin-2-yl)sulfanylaniline (PubChem CID 55217238) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is 5-fluoro-4-methoxy-2-(5-methylpyrimidin-2-yl)sulfanylaniline.

Molecular Properties

Compound Name5-fluoro-4-methoxy-2-(5-methylpyrimidin-2-yl)sulfanylaniline
PubChem CID55217238
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name5-fluoro-4-methoxy-2-(5-methylpyrimidin-2-yl)sulfanylaniline
SMILESCOc1cc(Sc2ncc(C)cn2)c(N)cc1F
InChIInChI=1S/C12H12FN3OS/c1-7-5-15-12(16-6-7)18-11-4-10(17-2)8(13)3-9(11)14/h3-6H,14H2,1-2H3
InChIKeySVHORUCOOCQOLL-UHFFFAOYSA-N
XLogP2.67
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.67
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 5-fluoro-4-methoxy-2-(5-methylpyrimidin-2-yl)sulfanylaniline?
The IUPAC name of 5-fluoro-4-methoxy-2-(5-methylpyrimidin-2-yl)sulfanylaniline (CID 55217238) is 5-fluoro-4-methoxy-2-(5-methylpyrimidin-2-yl)sulfanylaniline.
What is the SMILES notation for 5-fluoro-4-methoxy-2-(5-methylpyrimidin-2-yl)sulfanylaniline?
The canonical SMILES for 5-fluoro-4-methoxy-2-(5-methylpyrimidin-2-yl)sulfanylaniline is COc1cc(Sc2ncc(C)cn2)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-methoxy-2-(5-methylpyrimidin-2-yl)sulfanylaniline?
The InChIKey is SVHORUCOOCQOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS/c1-7-5-15-12(16-6-7)18-11-4-10(17-2)8(13)3-9(11)14/h3-6H,14H2,1-2H3.
What are the key properties of 5-fluoro-4-methoxy-2-(5-methylpyrimidin-2-yl)sulfanylaniline?
5-fluoro-4-methoxy-2-(5-methylpyrimidin-2-yl)sulfanylaniline has a molecular weight of 265.31 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methoxy-2-(5-methylpyrimidin-2-yl)sulfanylaniline is sourced from PubChem (CID 55217238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).