3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexane

C14H17F3N4 — CID 130204255

IUPAC3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexane
SMILESCC1C2CN(c3cc(C(F)(F)F)nc(N4CCC4)n3)CC12
InChIInChI=1S/C14H17F3N4/c1-8-9-6-21(7-10(8)9)12-5-11(14(15,16)17)18-13(19-12)20-3-2-4-20/h5,8-10H,2-4,6-7H2,1H3
InChIKeyZJZKIDSSQUXQFM-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.41
Rot. Bonds2

About 3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexane

3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexane (PubChem CID 130204255) has the molecular formula C14H17F3N4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexane
PubChem CID130204255
Molecular FormulaC14H17F3N4
Molecular Weight298.31 g/mol
Exact Mass298.14
IUPAC Name3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexane
SMILESCC1C2CN(c3cc(C(F)(F)F)nc(N4CCC4)n3)CC12
InChIInChI=1S/C14H17F3N4/c1-8-9-6-21(7-10(8)9)12-5-11(14(15,16)17)18-13(19-12)20-3-2-4-20/h5,8-10H,2-4,6-7H2,1H3
InChIKeyZJZKIDSSQUXQFM-UHFFFAOYSA-N
XLogP2.41
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexane (CID 130204255) is 3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexane is CC1C2CN(c3cc(C(F)(F)F)nc(N4CCC4)n3)CC12.
What is the InChIKey of 3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is ZJZKIDSSQUXQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4/c1-8-9-6-21(7-10(8)9)12-5-11(14(15,16)17)18-13(19-12)20-3-2-4-20/h5,8-10H,2-4,6-7H2,1H3.
What are the key properties of 3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexane?
3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 298.31 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 130204255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).