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

C16H16ClF3N4O — CID 162513970

IUPAC5-chloro-4-[2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aziridin-1-yl]-6-ethylpyrimidine
SMILESCCc1ncnc(N2C(Oc3ccc(C(F)(F)F)cn3)C2(C)C)c1Cl
InChIInChI=1S/C16H16ClF3N4O/c1-4-10-12(17)13(23-8-22-10)24-14(15(24,2)3)25-11-6-5-9(7-21-11)16(18,19)20/h5-8,14H,4H2,1-3H3
InChIKeyGGDPXVCWHWZKFD-UHFFFAOYSA-N
MW372.78 g/mol
LogP4.11
Rot. Bonds4

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

5-chloro-4-[2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aziridin-1-yl]-6-ethylpyrimidine (PubChem CID 162513970) has the molecular formula C16H16ClF3N4O and a molecular weight of 372.78 g/mol. Its IUPAC name is 5-chloro-4-[2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aziridin-1-yl]-6-ethylpyrimidine.

Molecular Properties

Compound Name5-chloro-4-[2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aziridin-1-yl]-6-ethylpyrimidine
PubChem CID162513970
Molecular FormulaC16H16ClF3N4O
Molecular Weight372.78 g/mol
Exact Mass372.10
IUPAC Name5-chloro-4-[2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aziridin-1-yl]-6-ethylpyrimidine
SMILESCCc1ncnc(N2C(Oc3ccc(C(F)(F)F)cn3)C2(C)C)c1Cl
InChIInChI=1S/C16H16ClF3N4O/c1-4-10-12(17)13(23-8-22-10)24-14(15(24,2)3)25-11-6-5-9(7-21-11)16(18,19)20/h5-8,14H,4H2,1-3H3
InChIKeyGGDPXVCWHWZKFD-UHFFFAOYSA-N
XLogP4.11
TPSA50.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.78
LogP ≤ 54.11
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-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,2-dimethylaziridin-1-yl]-6-ethylpyrimidine
CID 162513941
5-chloro-6-ethyl-N-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]pyrimidin-4-amine
CID 175798753
5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
CID 90131349
N-(5-chloro-6-ethylpyrimidin-4-yl)-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]methanesulfinamide
CID 155471230
2-methylsulfanyloxy-5-(trifluoromethyl)pyridine
CID 129204089
2-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
CID 157032703
5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine
CID 90131212
(2R)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-amine
CID 97179058
2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)pyridine
CID 170977357
5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]quinazoline
CID 133446224
1-tert-butyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 133446138
5-propan-2-yl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptane
CID 157032861

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aziridin-1-yl]-6-ethylpyrimidine?
The IUPAC name of 5-chloro-4-[2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aziridin-1-yl]-6-ethylpyrimidine (CID 162513970) is 5-chloro-4-[2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aziridin-1-yl]-6-ethylpyrimidine.
What is the SMILES notation for 5-chloro-4-[2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aziridin-1-yl]-6-ethylpyrimidine?
The canonical SMILES for 5-chloro-4-[2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aziridin-1-yl]-6-ethylpyrimidine is CCc1ncnc(N2C(Oc3ccc(C(F)(F)F)cn3)C2(C)C)c1Cl.
What is the InChIKey of 5-chloro-4-[2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aziridin-1-yl]-6-ethylpyrimidine?
The InChIKey is GGDPXVCWHWZKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O/c1-4-10-12(17)13(23-8-22-10)24-14(15(24,2)3)25-11-6-5-9(7-21-11)16(18,19)20/h5-8,14H,4H2,1-3H3.
What are the key properties of 5-chloro-4-[2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aziridin-1-yl]-6-ethylpyrimidine?
5-chloro-4-[2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aziridin-1-yl]-6-ethylpyrimidine has a molecular weight of 372.78 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aziridin-1-yl]-6-ethylpyrimidine is sourced from PubChem (CID 162513970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).