1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-ol

C12H15F3N4O — CID 168954029

IUPAC1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-ol
SMILESC[C@H]1CCN1c1nc(N2CC(O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N4O/c1-7-2-3-19(7)11-16-9(12(13,14)15)4-10(17-11)18-5-8(20)6-18/h4,7-8,20H,2-3,5-6H2,1H3/t7-/m0/s1
InChIKeyBBQAYNQTKHKREE-ZETCQYMHSA-N
MW288.27 g/mol
LogP1.27
Rot. Bonds2

About 1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-ol

1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-ol (PubChem CID 168954029) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is 1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-ol
PubChem CID168954029
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-ol
SMILESC[C@H]1CCN1c1nc(N2CC(O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N4O/c1-7-2-3-19(7)11-16-9(12(13,14)15)4-10(17-11)18-5-8(20)6-18/h4,7-8,20H,2-3,5-6H2,1H3/t7-/m0/s1
InChIKeyBBQAYNQTKHKREE-ZETCQYMHSA-N
XLogP1.27
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-ol?
The IUPAC name of 1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-ol (CID 168954029) is 1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-ol.
What is the SMILES notation for 1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-ol?
The canonical SMILES for 1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-ol is C[C@H]1CCN1c1nc(N2CC(O)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-ol?
The InChIKey is BBQAYNQTKHKREE-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-7-2-3-19(7)11-16-9(12(13,14)15)4-10(17-11)18-5-8(20)6-18/h4,7-8,20H,2-3,5-6H2,1H3/t7-/m0/s1.
What are the key properties of 1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-ol?
1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-ol has a molecular weight of 288.27 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-ol is sourced from PubChem (CID 168954029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).