4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)aniline

C13H12F3N3S — CID 62304620

IUPAC4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)aniline
SMILESCc1cc(C)nc(Sc2ccc(N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H12F3N3S/c1-7-5-8(2)19-12(18-7)20-9-3-4-11(17)10(6-9)13(14,15)16/h3-6H,17H2,1-2H3
InChIKeyNZYTVIMBZHTZHD-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.85
Rot. Bonds2

About 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)aniline

4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)aniline (PubChem CID 62304620) has the molecular formula C13H12F3N3S and a molecular weight of 299.32 g/mol. Its IUPAC name is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)aniline
PubChem CID62304620
Molecular FormulaC13H12F3N3S
Molecular Weight299.32 g/mol
Exact Mass299.07
IUPAC Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)aniline
SMILESCc1cc(C)nc(Sc2ccc(N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H12F3N3S/c1-7-5-8(2)19-12(18-7)20-9-3-4-11(17)10(6-9)13(14,15)16/h3-6H,17H2,1-2H3
InChIKeyNZYTVIMBZHTZHD-UHFFFAOYSA-N
XLogP3.85
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)aniline (CID 62304620) is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)aniline is Cc1cc(C)nc(Sc2ccc(N)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)aniline?
The InChIKey is NZYTVIMBZHTZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3S/c1-7-5-8(2)19-12(18-7)20-9-3-4-11(17)10(6-9)13(14,15)16/h3-6H,17H2,1-2H3.
What are the key properties of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)aniline?
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)aniline has a molecular weight of 299.32 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 62304620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).