1-(azetidin-1-yl)-2-[[6-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]pyrimidin-4-yl]amino]ethanone

C14H18F3N5O2 — CID 178126486

IUPAC1-(azetidin-1-yl)-2-[[6-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]pyrimidin-4-yl]amino]ethanone
SMILESO=C(CNc1cc(N2CC(OCC(F)(F)F)C2)ncn1)N1CCC1
InChIInChI=1S/C14H18F3N5O2/c15-14(16,17)8-24-10-6-22(7-10)12-4-11(19-9-20-12)18-5-13(23)21-2-1-3-21/h4,9-10H,1-3,5-8H2,(H,18,19,20)
InChIKeyVJVISJVKDCLDQX-UHFFFAOYSA-N
MW345.33 g/mol
LogP0.89
Rot. Bonds6

About 1-(azetidin-1-yl)-2-[[6-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]pyrimidin-4-yl]amino]ethanone

1-(azetidin-1-yl)-2-[[6-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]pyrimidin-4-yl]amino]ethanone (PubChem CID 178126486) has the molecular formula C14H18F3N5O2 and a molecular weight of 345.33 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[[6-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]pyrimidin-4-yl]amino]ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[[6-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]pyrimidin-4-yl]amino]ethanone
PubChem CID178126486
Molecular FormulaC14H18F3N5O2
Molecular Weight345.33 g/mol
Exact Mass345.14
IUPAC Name1-(azetidin-1-yl)-2-[[6-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]pyrimidin-4-yl]amino]ethanone
SMILESO=C(CNc1cc(N2CC(OCC(F)(F)F)C2)ncn1)N1CCC1
InChIInChI=1S/C14H18F3N5O2/c15-14(16,17)8-24-10-6-22(7-10)12-4-11(19-9-20-12)18-5-13(23)21-2-1-3-21/h4,9-10H,1-3,5-8H2,(H,18,19,20)
InChIKeyVJVISJVKDCLDQX-UHFFFAOYSA-N
XLogP0.89
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[[6-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]pyrimidin-4-yl]amino]ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[[6-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]pyrimidin-4-yl]amino]ethanone (CID 178126486) is 1-(azetidin-1-yl)-2-[[6-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]pyrimidin-4-yl]amino]ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[[6-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]pyrimidin-4-yl]amino]ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[[6-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]pyrimidin-4-yl]amino]ethanone is O=C(CNc1cc(N2CC(OCC(F)(F)F)C2)ncn1)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[[6-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]pyrimidin-4-yl]amino]ethanone?
The InChIKey is VJVISJVKDCLDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O2/c15-14(16,17)8-24-10-6-22(7-10)12-4-11(19-9-20-12)18-5-13(23)21-2-1-3-21/h4,9-10H,1-3,5-8H2,(H,18,19,20).
What are the key properties of 1-(azetidin-1-yl)-2-[[6-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]pyrimidin-4-yl]amino]ethanone?
1-(azetidin-1-yl)-2-[[6-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]pyrimidin-4-yl]amino]ethanone has a molecular weight of 345.33 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[[6-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]pyrimidin-4-yl]amino]ethanone is sourced from PubChem (CID 178126486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).