(2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one

C11H13F3N4O — CID 178126673

IUPAC(2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one
SMILESC[C@@H](Nc1cc(C(F)(F)F)ncn1)C(=O)N1CCC1
InChIInChI=1S/C11H13F3N4O/c1-7(10(19)18-3-2-4-18)17-9-5-8(11(12,13)14)15-6-16-9/h5-7H,2-4H2,1H3,(H,15,16,17)/t7-/m1/s1
InChIKeyCSXGKLXTHZJGLR-SSDOTTSWSA-N
MW274.25 g/mol
LogP1.53
Rot. Bonds3

About (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one

(2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one (PubChem CID 178126673) has the molecular formula C11H13F3N4O and a molecular weight of 274.25 g/mol. Its IUPAC name is (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one
PubChem CID178126673
Molecular FormulaC11H13F3N4O
Molecular Weight274.25 g/mol
Exact Mass274.10
IUPAC Name(2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one
SMILESC[C@@H](Nc1cc(C(F)(F)F)ncn1)C(=O)N1CCC1
InChIInChI=1S/C11H13F3N4O/c1-7(10(19)18-3-2-4-18)17-9-5-8(11(12,13)14)15-6-16-9/h5-7H,2-4H2,1H3,(H,15,16,17)/t7-/m1/s1
InChIKeyCSXGKLXTHZJGLR-SSDOTTSWSA-N
XLogP1.53
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one?
The IUPAC name of (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one (CID 178126673) is (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one.
What is the SMILES notation for (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one?
The canonical SMILES for (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one is C[C@@H](Nc1cc(C(F)(F)F)ncn1)C(=O)N1CCC1.
What is the InChIKey of (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one?
The InChIKey is CSXGKLXTHZJGLR-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13F3N4O/c1-7(10(19)18-3-2-4-18)17-9-5-8(11(12,13)14)15-6-16-9/h5-7H,2-4H2,1H3,(H,15,16,17)/t7-/m1/s1.
What are the key properties of (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one?
(2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one has a molecular weight of 274.25 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azetidin-1-yl)-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one is sourced from PubChem (CID 178126673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).