5-(3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidine;ethane;hydroiodide

C15H18F3IN2O — CID 176690867

IUPAC5-(3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidine;ethane;hydroiodide
SMILESCC.Cc1cc(C)cc(Oc2cnc(C(F)(F)F)nc2)c1.I
InChIInChI=1S/C13H11F3N2O.C2H6.HI/c1-8-3-9(2)5-10(4-8)19-11-6-17-12(18-7-11)13(14,15)16;1-2;/h3-7H,1-2H3;1-2H3;1H
InChIKeyNGUYHOUURJSKNR-UHFFFAOYSA-N
MW426.22 g/mol
LogP5.55
Rot. Bonds2

About 5-(3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidine;ethane;hydroiodide

5-(3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidine;ethane;hydroiodide (PubChem CID 176690867) has the molecular formula C15H18F3IN2O and a molecular weight of 426.22 g/mol. Its IUPAC name is 5-(3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidine;ethane;hydroiodide.

Molecular Properties

Compound Name5-(3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidine;ethane;hydroiodide
PubChem CID176690867
Molecular FormulaC15H18F3IN2O
Molecular Weight426.22 g/mol
Exact Mass426.04
IUPAC Name5-(3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidine;ethane;hydroiodide
SMILESCC.Cc1cc(C)cc(Oc2cnc(C(F)(F)F)nc2)c1.I
InChIInChI=1S/C13H11F3N2O.C2H6.HI/c1-8-3-9(2)5-10(4-8)19-11-6-17-12(18-7-11)13(14,15)16;1-2;/h3-7H,1-2H3;1-2H3;1H
InChIKeyNGUYHOUURJSKNR-UHFFFAOYSA-N
XLogP5.55
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.22
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidine;ethane;hydroiodide?
The IUPAC name of 5-(3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidine;ethane;hydroiodide (CID 176690867) is 5-(3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidine;ethane;hydroiodide.
What is the SMILES notation for 5-(3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidine;ethane;hydroiodide?
The canonical SMILES for 5-(3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidine;ethane;hydroiodide is CC.Cc1cc(C)cc(Oc2cnc(C(F)(F)F)nc2)c1.I.
What is the InChIKey of 5-(3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidine;ethane;hydroiodide?
The InChIKey is NGUYHOUURJSKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O.C2H6.HI/c1-8-3-9(2)5-10(4-8)19-11-6-17-12(18-7-11)13(14,15)16;1-2;/h3-7H,1-2H3;1-2H3;1H.
What are the key properties of 5-(3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidine;ethane;hydroiodide?
5-(3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidine;ethane;hydroiodide has a molecular weight of 426.22 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenoxy)-2-(trifluoromethyl)pyrimidine;ethane;hydroiodide is sourced from PubChem (CID 176690867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).