N-benzyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine

C14H10F3N5O — CID 71576965

IUPACN-benzyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1nc(-c2cnc(NCc3ccccc3)nc2)no1
InChIInChI=1S/C14H10F3N5O/c15-14(16,17)12-21-11(22-23-12)10-7-19-13(20-8-10)18-6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,18,19,20)
InChIKeyWKXDJTOUTKBAGX-UHFFFAOYSA-N
MW321.26 g/mol
LogP3.16
Rot. Bonds4

About N-benzyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine

N-benzyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine (PubChem CID 71576965) has the molecular formula C14H10F3N5O and a molecular weight of 321.26 g/mol. Its IUPAC name is N-benzyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
PubChem CID71576965
Molecular FormulaC14H10F3N5O
Molecular Weight321.26 g/mol
Exact Mass321.08
IUPAC NameN-benzyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1nc(-c2cnc(NCc3ccccc3)nc2)no1
InChIInChI=1S/C14H10F3N5O/c15-14(16,17)12-21-11(22-23-12)10-7-19-13(20-8-10)18-6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,18,19,20)
InChIKeyWKXDJTOUTKBAGX-UHFFFAOYSA-N
XLogP3.16
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The IUPAC name of N-benzyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine (CID 71576965) is N-benzyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-benzyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-benzyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine is FC(F)(F)c1nc(-c2cnc(NCc3ccccc3)nc2)no1.
What is the InChIKey of N-benzyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
The InChIKey is WKXDJTOUTKBAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O/c15-14(16,17)12-21-11(22-23-12)10-7-19-13(20-8-10)18-6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,18,19,20).
What are the key properties of N-benzyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine?
N-benzyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine has a molecular weight of 321.26 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 71576965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).