[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]methanamine

C12H12ClF3N6O — CID 165395286

IUPAC[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESC[C@H]1CCN1c1nc(-c2noc(CN)n2)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C12H12ClF3N6O/c1-5-2-3-22(5)11-19-8(10-18-6(4-17)23-21-10)7(13)9(20-11)12(14,15)16/h5H,2-4,17H2,1H3/t5-/m0/s1
InChIKeyOMFBRFBXEXWZLT-YFKPBYRVSA-N
MW348.72 g/mol
LogP2.26
Rot. Bonds3

About [3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]methanamine

[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 165395286) has the molecular formula C12H12ClF3N6O and a molecular weight of 348.72 g/mol. Its IUPAC name is [3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID165395286
Molecular FormulaC12H12ClF3N6O
Molecular Weight348.72 g/mol
Exact Mass348.07
IUPAC Name[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESC[C@H]1CCN1c1nc(-c2noc(CN)n2)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C12H12ClF3N6O/c1-5-2-3-22(5)11-19-8(10-18-6(4-17)23-21-10)7(13)9(20-11)12(14,15)16/h5H,2-4,17H2,1H3/t5-/m0/s1
InChIKeyOMFBRFBXEXWZLT-YFKPBYRVSA-N
XLogP2.26
TPSA93.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.72
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]methanamine (CID 165395286) is [3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]methanamine is C[C@H]1CCN1c1nc(-c2noc(CN)n2)c(Cl)c(C(F)(F)F)n1.
What is the InChIKey of [3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is OMFBRFBXEXWZLT-YFKPBYRVSA-N. The full InChI is InChI=1S/C12H12ClF3N6O/c1-5-2-3-22(5)11-19-8(10-18-6(4-17)23-21-10)7(13)9(20-11)12(14,15)16/h5H,2-4,17H2,1H3/t5-/m0/s1.
What are the key properties of [3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 348.72 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 165395286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).