2-bromo-7-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C8H6BrN3OS — CID 164886189

IUPAC2-bromo-7-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C2CC2)nc2sc(Br)nn12
InChIInChI=1S/C8H6BrN3OS/c9-7-11-12-6(13)3-5(4-1-2-4)10-8(12)14-7/h3-4H,1-2H2
InChIKeyQUGCMUDQXVWVFT-UHFFFAOYSA-N
MW272.13 g/mol
LogP1.79
Rot. Bonds1

About 2-bromo-7-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-bromo-7-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 164886189) has the molecular formula C8H6BrN3OS and a molecular weight of 272.13 g/mol. Its IUPAC name is 2-bromo-7-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-bromo-7-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID164886189
Molecular FormulaC8H6BrN3OS
Molecular Weight272.13 g/mol
Exact Mass270.94
IUPAC Name2-bromo-7-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(C2CC2)nc2sc(Br)nn12
InChIInChI=1S/C8H6BrN3OS/c9-7-11-12-6(13)3-5(4-1-2-4)10-8(12)14-7/h3-4H,1-2H2
InChIKeyQUGCMUDQXVWVFT-UHFFFAOYSA-N
XLogP1.79
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-bromo-7-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 164886189) is 2-bromo-7-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-bromo-7-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-bromo-7-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1cc(C2CC2)nc2sc(Br)nn12.
What is the InChIKey of 2-bromo-7-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QUGCMUDQXVWVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3OS/c9-7-11-12-6(13)3-5(4-1-2-4)10-8(12)14-7/h3-4H,1-2H2.
What are the key properties of 2-bromo-7-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-bromo-7-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 272.13 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 164886189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).