2-[(5-bromo-3-pyridinyl)oxy]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H9BrN4O2S — CID 133315836

IUPAC2-[(5-bromo-3-pyridinyl)oxy]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(Oc3cncc(Br)c3)sc2n1
InChIInChI=1S/C12H9BrN4O2S/c1-2-8-4-10(18)17-11(15-8)20-12(16-17)19-9-3-7(13)5-14-6-9/h3-6H,2H2,1H3
InChIKeySGCAWZNGYYMBJB-UHFFFAOYSA-N
MW353.20 g/mol
LogP2.66
Rot. Bonds3

About 2-[(5-bromo-3-pyridinyl)oxy]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[(5-bromo-3-pyridinyl)oxy]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133315836) has the molecular formula C12H9BrN4O2S and a molecular weight of 353.20 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)oxy]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)oxy]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133315836
Molecular FormulaC12H9BrN4O2S
Molecular Weight353.20 g/mol
Exact Mass351.96
IUPAC Name2-[(5-bromo-3-pyridinyl)oxy]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(Oc3cncc(Br)c3)sc2n1
InChIInChI=1S/C12H9BrN4O2S/c1-2-8-4-10(18)17-11(15-8)20-12(16-17)19-9-3-7(13)5-14-6-9/h3-6H,2H2,1H3
InChIKeySGCAWZNGYYMBJB-UHFFFAOYSA-N
XLogP2.66
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)oxy]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)oxy]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133315836) is 2-[(5-bromo-3-pyridinyl)oxy]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)oxy]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)oxy]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(Oc3cncc(Br)c3)sc2n1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)oxy]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SGCAWZNGYYMBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O2S/c1-2-8-4-10(18)17-11(15-8)20-12(16-17)19-9-3-7(13)5-14-6-9/h3-6H,2H2,1H3.
What are the key properties of 2-[(5-bromo-3-pyridinyl)oxy]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(5-bromo-3-pyridinyl)oxy]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 353.20 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)oxy]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133315836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).