5-(azetidin-1-yl)-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine

C17H15ClF2N6O2 — CID 130302276

IUPAC5-(azetidin-1-yl)-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine
SMILESFC(F)Oc1cc(-n2cc(COc3ncc(N4CCC4)cn3)nn2)ccc1Cl
InChIInChI=1S/C17H15ClF2N6O2/c18-14-3-2-12(6-15(14)28-16(19)20)26-9-11(23-24-26)10-27-17-21-7-13(8-22-17)25-4-1-5-25/h2-3,6-9,16H,1,4-5,10H2
InChIKeySJEHNWGEZJSGGR-UHFFFAOYSA-N
MW408.80 g/mol
LogP3.10
Rot. Bonds7

About 5-(azetidin-1-yl)-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine

5-(azetidin-1-yl)-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine (PubChem CID 130302276) has the molecular formula C17H15ClF2N6O2 and a molecular weight of 408.80 g/mol. Its IUPAC name is 5-(azetidin-1-yl)-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine.

Molecular Properties

Compound Name5-(azetidin-1-yl)-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine
PubChem CID130302276
Molecular FormulaC17H15ClF2N6O2
Molecular Weight408.80 g/mol
Exact Mass408.09
IUPAC Name5-(azetidin-1-yl)-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine
SMILESFC(F)Oc1cc(-n2cc(COc3ncc(N4CCC4)cn3)nn2)ccc1Cl
InChIInChI=1S/C17H15ClF2N6O2/c18-14-3-2-12(6-15(14)28-16(19)20)26-9-11(23-24-26)10-27-17-21-7-13(8-22-17)25-4-1-5-25/h2-3,6-9,16H,1,4-5,10H2
InChIKeySJEHNWGEZJSGGR-UHFFFAOYSA-N
XLogP3.10
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.80
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-yl)-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine?
The IUPAC name of 5-(azetidin-1-yl)-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine (CID 130302276) is 5-(azetidin-1-yl)-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine.
What is the SMILES notation for 5-(azetidin-1-yl)-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine?
The canonical SMILES for 5-(azetidin-1-yl)-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine is FC(F)Oc1cc(-n2cc(COc3ncc(N4CCC4)cn3)nn2)ccc1Cl.
What is the InChIKey of 5-(azetidin-1-yl)-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine?
The InChIKey is SJEHNWGEZJSGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N6O2/c18-14-3-2-12(6-15(14)28-16(19)20)26-9-11(23-24-26)10-27-17-21-7-13(8-22-17)25-4-1-5-25/h2-3,6-9,16H,1,4-5,10H2.
What are the key properties of 5-(azetidin-1-yl)-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine?
5-(azetidin-1-yl)-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine has a molecular weight of 408.80 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-1-yl)-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine is sourced from PubChem (CID 130302276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).