3-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine

C12H13BrN4O2 — CID 106474675

IUPAC3-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
SMILESNC1CCOCC1c1nc(-c2ncccc2Br)no1
InChIInChI=1S/C12H13BrN4O2/c13-8-2-1-4-15-10(8)11-16-12(19-17-11)7-6-18-5-3-9(7)14/h1-2,4,7,9H,3,5-6,14H2
InChIKeyCBAQBAVKQARYLG-UHFFFAOYSA-N
MW325.17 g/mol
LogP1.73
Rot. Bonds2

About 3-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine

3-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine (PubChem CID 106474675) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 3-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine.

Molecular Properties

Compound Name3-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
PubChem CID106474675
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name3-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
SMILESNC1CCOCC1c1nc(-c2ncccc2Br)no1
InChIInChI=1S/C12H13BrN4O2/c13-8-2-1-4-15-10(8)11-16-12(19-17-11)7-6-18-5-3-9(7)14/h1-2,4,7,9H,3,5-6,14H2
InChIKeyCBAQBAVKQARYLG-UHFFFAOYSA-N
XLogP1.73
TPSA87.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The IUPAC name of 3-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine (CID 106474675) is 3-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine.
What is the SMILES notation for 3-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The canonical SMILES for 3-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine is NC1CCOCC1c1nc(-c2ncccc2Br)no1.
What is the InChIKey of 3-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The InChIKey is CBAQBAVKQARYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c13-8-2-1-4-15-10(8)11-16-12(19-17-11)7-6-18-5-3-9(7)14/h1-2,4,7,9H,3,5-6,14H2.
What are the key properties of 3-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine?
3-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine has a molecular weight of 325.17 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine is sourced from PubChem (CID 106474675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).