5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine

C13H9ClF2N6O — CID 155744148

IUPAC5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
SMILESFC(F)(Cl)c1nc(-c2cnc(NCc3ccccn3)nc2)no1
InChIInChI=1S/C13H9ClF2N6O/c14-13(15,16)11-21-10(22-23-11)8-5-18-12(19-6-8)20-7-9-3-1-2-4-17-9/h1-6H,7H2,(H,18,19,20)
InChIKeyAJFKYXZBZFKLQB-UHFFFAOYSA-N
MW338.71 g/mol
LogP2.82
Rot. Bonds5

About 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine

5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine (PubChem CID 155744148) has the molecular formula C13H9ClF2N6O and a molecular weight of 338.71 g/mol. Its IUPAC name is 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
PubChem CID155744148
Molecular FormulaC13H9ClF2N6O
Molecular Weight338.71 g/mol
Exact Mass338.05
IUPAC Name5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
SMILESFC(F)(Cl)c1nc(-c2cnc(NCc3ccccn3)nc2)no1
InChIInChI=1S/C13H9ClF2N6O/c14-13(15,16)11-21-10(22-23-11)8-5-18-12(19-6-8)20-7-9-3-1-2-4-17-9/h1-6H,7H2,(H,18,19,20)
InChIKeyAJFKYXZBZFKLQB-UHFFFAOYSA-N
XLogP2.82
TPSA89.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.71
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine (CID 155744148) is 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine is FC(F)(Cl)c1nc(-c2cnc(NCc3ccccn3)nc2)no1.
What is the InChIKey of 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine?
The InChIKey is AJFKYXZBZFKLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N6O/c14-13(15,16)11-21-10(22-23-11)8-5-18-12(19-6-8)20-7-9-3-1-2-4-17-9/h1-6H,7H2,(H,18,19,20).
What are the key properties of 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine?
5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine has a molecular weight of 338.71 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 155744148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).