5-[3-(5-bromoquinolin-8-yl)-1,2,4-oxadiazol-5-yl]-2-phenyl-1H-pyrimidin-6-one

C21H12BrN5O2 — CID 171674589

IUPAC5-[3-(5-bromoquinolin-8-yl)-1,2,4-oxadiazol-5-yl]-2-phenyl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccccc2)ncc1-c1nc(-c2ccc(Br)c3cccnc23)no1
InChIInChI=1S/C21H12BrN5O2/c22-16-9-8-14(17-13(16)7-4-10-23-17)19-26-21(29-27-19)15-11-24-18(25-20(15)28)12-5-2-1-3-6-12/h1-11H,(H,24,25,28)
InChIKeyNHPDULGVCGFKLN-UHFFFAOYSA-N
MW446.26 g/mol
LogP4.46
Rot. Bonds3

About 5-[3-(5-bromoquinolin-8-yl)-1,2,4-oxadiazol-5-yl]-2-phenyl-1H-pyrimidin-6-one

5-[3-(5-bromoquinolin-8-yl)-1,2,4-oxadiazol-5-yl]-2-phenyl-1H-pyrimidin-6-one (PubChem CID 171674589) has the molecular formula C21H12BrN5O2 and a molecular weight of 446.26 g/mol. Its IUPAC name is 5-[3-(5-bromoquinolin-8-yl)-1,2,4-oxadiazol-5-yl]-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[3-(5-bromoquinolin-8-yl)-1,2,4-oxadiazol-5-yl]-2-phenyl-1H-pyrimidin-6-one
PubChem CID171674589
Molecular FormulaC21H12BrN5O2
Molecular Weight446.26 g/mol
Exact Mass445.02
IUPAC Name5-[3-(5-bromoquinolin-8-yl)-1,2,4-oxadiazol-5-yl]-2-phenyl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccccc2)ncc1-c1nc(-c2ccc(Br)c3cccnc23)no1
InChIInChI=1S/C21H12BrN5O2/c22-16-9-8-14(17-13(16)7-4-10-23-17)19-26-21(29-27-19)15-11-24-18(25-20(15)28)12-5-2-1-3-6-12/h1-11H,(H,24,25,28)
InChIKeyNHPDULGVCGFKLN-UHFFFAOYSA-N
XLogP4.46
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-bromoquinolin-8-yl)-1,2,4-oxadiazol-5-yl]-2-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[3-(5-bromoquinolin-8-yl)-1,2,4-oxadiazol-5-yl]-2-phenyl-1H-pyrimidin-6-one (CID 171674589) is 5-[3-(5-bromoquinolin-8-yl)-1,2,4-oxadiazol-5-yl]-2-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[3-(5-bromoquinolin-8-yl)-1,2,4-oxadiazol-5-yl]-2-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[3-(5-bromoquinolin-8-yl)-1,2,4-oxadiazol-5-yl]-2-phenyl-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccccc2)ncc1-c1nc(-c2ccc(Br)c3cccnc23)no1.
What is the InChIKey of 5-[3-(5-bromoquinolin-8-yl)-1,2,4-oxadiazol-5-yl]-2-phenyl-1H-pyrimidin-6-one?
The InChIKey is NHPDULGVCGFKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrN5O2/c22-16-9-8-14(17-13(16)7-4-10-23-17)19-26-21(29-27-19)15-11-24-18(25-20(15)28)12-5-2-1-3-6-12/h1-11H,(H,24,25,28).
What are the key properties of 5-[3-(5-bromoquinolin-8-yl)-1,2,4-oxadiazol-5-yl]-2-phenyl-1H-pyrimidin-6-one?
5-[3-(5-bromoquinolin-8-yl)-1,2,4-oxadiazol-5-yl]-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 446.26 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-bromoquinolin-8-yl)-1,2,4-oxadiazol-5-yl]-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 171674589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).