5-[5-amino-6-[5-[3-(2-bromoethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one

C22H21BrN6O2 — CID 174698912

IUPAC5-[5-amino-6-[5-[3-(2-bromoethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one
SMILESCC(C)n1cc(-c2cnc(N)c(-c3nnc(-c4cccc(CCBr)c4)o3)n2)ccc1=O
InChIInChI=1S/C22H21BrN6O2/c1-13(2)29-12-16(6-7-18(29)30)17-11-25-20(24)19(26-17)22-28-27-21(31-22)15-5-3-4-14(10-15)8-9-23/h3-7,10-13H,8-9H2,1-2H3,(H2,24,25)
InChIKeyRHWXGWFOHRPWKS-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.12
Rot. Bonds6

About 5-[5-amino-6-[5-[3-(2-bromoethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one

5-[5-amino-6-[5-[3-(2-bromoethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one (PubChem CID 174698912) has the molecular formula C22H21BrN6O2 and a molecular weight of 481.35 g/mol. Its IUPAC name is 5-[5-amino-6-[5-[3-(2-bromoethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name5-[5-amino-6-[5-[3-(2-bromoethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one
PubChem CID174698912
Molecular FormulaC22H21BrN6O2
Molecular Weight481.35 g/mol
Exact Mass480.09
IUPAC Name5-[5-amino-6-[5-[3-(2-bromoethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one
SMILESCC(C)n1cc(-c2cnc(N)c(-c3nnc(-c4cccc(CCBr)c4)o3)n2)ccc1=O
InChIInChI=1S/C22H21BrN6O2/c1-13(2)29-12-16(6-7-18(29)30)17-11-25-20(24)19(26-17)22-28-27-21(31-22)15-5-3-4-14(10-15)8-9-23/h3-7,10-13H,8-9H2,1-2H3,(H2,24,25)
InChIKeyRHWXGWFOHRPWKS-UHFFFAOYSA-N
XLogP4.12
TPSA112.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-amino-6-[5-[3-(2-bromoethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one?
The IUPAC name of 5-[5-amino-6-[5-[3-(2-bromoethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one (CID 174698912) is 5-[5-amino-6-[5-[3-(2-bromoethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one.
What is the SMILES notation for 5-[5-amino-6-[5-[3-(2-bromoethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one?
The canonical SMILES for 5-[5-amino-6-[5-[3-(2-bromoethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one is CC(C)n1cc(-c2cnc(N)c(-c3nnc(-c4cccc(CCBr)c4)o3)n2)ccc1=O.
What is the InChIKey of 5-[5-amino-6-[5-[3-(2-bromoethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one?
The InChIKey is RHWXGWFOHRPWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O2/c1-13(2)29-12-16(6-7-18(29)30)17-11-25-20(24)19(26-17)22-28-27-21(31-22)15-5-3-4-14(10-15)8-9-23/h3-7,10-13H,8-9H2,1-2H3,(H2,24,25).
What are the key properties of 5-[5-amino-6-[5-[3-(2-bromoethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one?
5-[5-amino-6-[5-[3-(2-bromoethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one has a molecular weight of 481.35 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-6-[5-[3-(2-bromoethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 174698912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).