5-chloro-4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethylaziridin-1-yl]-6-ethylpyrimidine

C16H15Cl2F3N4O — CID 162513941

IUPAC5-chloro-4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethylaziridin-1-yl]-6-ethylpyrimidine
SMILESCCc1ncnc(N2C(Oc3ncc(C(F)(F)F)cc3Cl)C2(C)C)c1Cl
InChIInChI=1S/C16H15Cl2F3N4O/c1-4-10-11(18)12(24-7-23-10)25-14(15(25,2)3)26-13-9(17)5-8(6-22-13)16(19,20)21/h5-7,14H,4H2,1-3H3
InChIKeyBPKQYYXVEADGNI-UHFFFAOYSA-N
MW407.22 g/mol
LogP4.76
Rot. Bonds4

About 5-chloro-4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethylaziridin-1-yl]-6-ethylpyrimidine

5-chloro-4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethylaziridin-1-yl]-6-ethylpyrimidine (PubChem CID 162513941) has the molecular formula C16H15Cl2F3N4O and a molecular weight of 407.22 g/mol. Its IUPAC name is 5-chloro-4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethylaziridin-1-yl]-6-ethylpyrimidine.

Molecular Properties

Compound Name5-chloro-4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethylaziridin-1-yl]-6-ethylpyrimidine
PubChem CID162513941
Molecular FormulaC16H15Cl2F3N4O
Molecular Weight407.22 g/mol
Exact Mass406.06
IUPAC Name5-chloro-4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethylaziridin-1-yl]-6-ethylpyrimidine
SMILESCCc1ncnc(N2C(Oc3ncc(C(F)(F)F)cc3Cl)C2(C)C)c1Cl
InChIInChI=1S/C16H15Cl2F3N4O/c1-4-10-11(18)12(24-7-23-10)25-14(15(25,2)3)26-13-9(17)5-8(6-22-13)16(19,20)21/h5-7,14H,4H2,1-3H3
InChIKeyBPKQYYXVEADGNI-UHFFFAOYSA-N
XLogP4.76
TPSA50.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-[2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aziridin-1-yl]-6-ethylpyrimidine
CID 162513970
5-chloro-4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-ethyl-2-methylpyrimidine
CID 162513974
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681
(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;hydrochloride
CID 142503813
3-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)pyridine
CID 61237757
3-chloro-2-methoxy-5-(trifluoromethyl)pyridine;molecular hydrogen
CID 161307255
3-chloro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine
CID 175669606
(2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-cyclopropylethanamine
CID 125471389
2-butyl-3-chloro-5-(trifluoromethyl)pyridine
CID 68842183
(1R,5S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane
CID 118120716
4-chloro-N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 19996056
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-ethyl-N-methylpyrazole-1-carboximidate
CID 59371227

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethylaziridin-1-yl]-6-ethylpyrimidine?
The IUPAC name of 5-chloro-4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethylaziridin-1-yl]-6-ethylpyrimidine (CID 162513941) is 5-chloro-4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethylaziridin-1-yl]-6-ethylpyrimidine.
What is the SMILES notation for 5-chloro-4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethylaziridin-1-yl]-6-ethylpyrimidine?
The canonical SMILES for 5-chloro-4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethylaziridin-1-yl]-6-ethylpyrimidine is CCc1ncnc(N2C(Oc3ncc(C(F)(F)F)cc3Cl)C2(C)C)c1Cl.
What is the InChIKey of 5-chloro-4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethylaziridin-1-yl]-6-ethylpyrimidine?
The InChIKey is BPKQYYXVEADGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2F3N4O/c1-4-10-11(18)12(24-7-23-10)25-14(15(25,2)3)26-13-9(17)5-8(6-22-13)16(19,20)21/h5-7,14H,4H2,1-3H3.
What are the key properties of 5-chloro-4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethylaziridin-1-yl]-6-ethylpyrimidine?
5-chloro-4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethylaziridin-1-yl]-6-ethylpyrimidine has a molecular weight of 407.22 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethylaziridin-1-yl]-6-ethylpyrimidine is sourced from PubChem (CID 162513941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).