2-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]ethyl]quinoxaline

C23H19F3N4O — CID 3291917

IUPAC2-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]ethyl]quinoxaline
SMILESCc1cc(C)nc(OC(Cc2cnc3ccccc3n2)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H19F3N4O/c1-14-11-15(2)29-22(28-14)31-21(16-7-9-17(10-8-16)23(24,25)26)12-18-13-27-19-5-3-4-6-20(19)30-18/h3-11,13,21H,12H2,1-2H3
InChIKeyZCTDBXBXPSIUCS-UHFFFAOYSA-N
MW424.43 g/mol
LogP5.42
Rot. Bonds5

About 2-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]ethyl]quinoxaline

2-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]ethyl]quinoxaline (PubChem CID 3291917) has the molecular formula C23H19F3N4O and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]ethyl]quinoxaline.

Molecular Properties

Compound Name2-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]ethyl]quinoxaline
PubChem CID3291917
Molecular FormulaC23H19F3N4O
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name2-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]ethyl]quinoxaline
SMILESCc1cc(C)nc(OC(Cc2cnc3ccccc3n2)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H19F3N4O/c1-14-11-15(2)29-22(28-14)31-21(16-7-9-17(10-8-16)23(24,25)26)12-18-13-27-19-5-3-4-6-20(19)30-18/h3-11,13,21H,12H2,1-2H3
InChIKeyZCTDBXBXPSIUCS-UHFFFAOYSA-N
XLogP5.42
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]ethyl]quinoxaline?
The IUPAC name of 2-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]ethyl]quinoxaline (CID 3291917) is 2-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]ethyl]quinoxaline.
What is the SMILES notation for 2-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]ethyl]quinoxaline?
The canonical SMILES for 2-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]ethyl]quinoxaline is Cc1cc(C)nc(OC(Cc2cnc3ccccc3n2)c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]ethyl]quinoxaline?
The InChIKey is ZCTDBXBXPSIUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O/c1-14-11-15(2)29-22(28-14)31-21(16-7-9-17(10-8-16)23(24,25)26)12-18-13-27-19-5-3-4-6-20(19)30-18/h3-11,13,21H,12H2,1-2H3.
What are the key properties of 2-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]ethyl]quinoxaline?
2-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]ethyl]quinoxaline has a molecular weight of 424.43 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]ethyl]quinoxaline is sourced from PubChem (CID 3291917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).