5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine

C18H16F4N6O — CID 130302221

IUPAC5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine
SMILESCc1nc(OCc2cn(-c3ccc(F)c(C(F)(F)F)c3)nn2)ncc1N1CCC1
InChIInChI=1S/C18H16F4N6O/c1-11-16(27-5-2-6-27)8-23-17(24-11)29-10-12-9-28(26-25-12)13-3-4-15(19)14(7-13)18(20,21)22/h3-4,7-9H,2,5-6,10H2,1H3
InChIKeyYIRFYACDEHYKGE-UHFFFAOYSA-N
MW408.36 g/mol
LogP3.31
Rot. Bonds5

About 5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine

5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine (PubChem CID 130302221) has the molecular formula C18H16F4N6O and a molecular weight of 408.36 g/mol. Its IUPAC name is 5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine.

Molecular Properties

Compound Name5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine
PubChem CID130302221
Molecular FormulaC18H16F4N6O
Molecular Weight408.36 g/mol
Exact Mass408.13
IUPAC Name5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine
SMILESCc1nc(OCc2cn(-c3ccc(F)c(C(F)(F)F)c3)nn2)ncc1N1CCC1
InChIInChI=1S/C18H16F4N6O/c1-11-16(27-5-2-6-27)8-23-17(24-11)29-10-12-9-28(26-25-12)13-3-4-15(19)14(7-13)18(20,21)22/h3-4,7-9H,2,5-6,10H2,1H3
InChIKeyYIRFYACDEHYKGE-UHFFFAOYSA-N
XLogP3.31
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine?
The IUPAC name of 5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine (CID 130302221) is 5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine.
What is the SMILES notation for 5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine?
The canonical SMILES for 5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine is Cc1nc(OCc2cn(-c3ccc(F)c(C(F)(F)F)c3)nn2)ncc1N1CCC1.
What is the InChIKey of 5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine?
The InChIKey is YIRFYACDEHYKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N6O/c1-11-16(27-5-2-6-27)8-23-17(24-11)29-10-12-9-28(26-25-12)13-3-4-15(19)14(7-13)18(20,21)22/h3-4,7-9H,2,5-6,10H2,1H3.
What are the key properties of 5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine?
5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine has a molecular weight of 408.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine is sourced from PubChem (CID 130302221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).