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

C14H16ClF3N6O — CID 165395302

IUPAC2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESC[C@H]1CCN1c1nc(-c2noc(C(C)(C)N)n2)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C14H16ClF3N6O/c1-6-4-5-24(6)12-20-8(7(15)9(21-12)14(16,17)18)10-22-11(25-23-10)13(2,3)19/h6H,4-5,19H2,1-3H3/t6-/m0/s1
InChIKeyPPJJBFRGBHUURR-LURJTMIESA-N
MW376.77 g/mol
LogP2.99
Rot. Bonds3

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

2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]propan-2-amine (PubChem CID 165395302) has the molecular formula C14H16ClF3N6O and a molecular weight of 376.77 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]propan-2-amine.

Molecular Properties

Compound Name2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]propan-2-amine
PubChem CID165395302
Molecular FormulaC14H16ClF3N6O
Molecular Weight376.77 g/mol
Exact Mass376.10
IUPAC Name2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESC[C@H]1CCN1c1nc(-c2noc(C(C)(C)N)n2)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C14H16ClF3N6O/c1-6-4-5-24(6)12-20-8(7(15)9(21-12)14(16,17)18)10-22-11(25-23-10)13(2,3)19/h6H,4-5,19H2,1-3H3/t6-/m0/s1
InChIKeyPPJJBFRGBHUURR-LURJTMIESA-N
XLogP2.99
TPSA93.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]propan-2-amine?
The IUPAC name of 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]propan-2-amine (CID 165395302) is 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]propan-2-amine.
What is the SMILES notation for 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]propan-2-amine?
The canonical SMILES for 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]propan-2-amine is C[C@H]1CCN1c1nc(-c2noc(C(C)(C)N)n2)c(Cl)c(C(F)(F)F)n1.
What is the InChIKey of 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]propan-2-amine?
The InChIKey is PPJJBFRGBHUURR-LURJTMIESA-N. The full InChI is InChI=1S/C14H16ClF3N6O/c1-6-4-5-24(6)12-20-8(7(15)9(21-12)14(16,17)18)10-22-11(25-23-10)13(2,3)19/h6H,4-5,19H2,1-3H3/t6-/m0/s1.
What are the key properties of 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]propan-2-amine?
2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]propan-2-amine has a molecular weight of 376.77 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]propan-2-amine is sourced from PubChem (CID 165395302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).