2-(1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine

C13H8BrN3O2 — CID 5170670

IUPAC2-(1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine
SMILESBrc1c(-c2ccc3c(c2)OCO3)nc2ncccn12
InChIInChI=1S/C13H8BrN3O2/c14-12-11(16-13-15-4-1-5-17(12)13)8-2-3-9-10(6-8)19-7-18-9/h1-6H,7H2
InChIKeyKPKOQVHYBPOHMC-UHFFFAOYSA-N
MW318.13 g/mol
LogP2.89
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine

2-(1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine (PubChem CID 5170670) has the molecular formula C13H8BrN3O2 and a molecular weight of 318.13 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine
PubChem CID5170670
Molecular FormulaC13H8BrN3O2
Molecular Weight318.13 g/mol
Exact Mass316.98
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine
SMILESBrc1c(-c2ccc3c(c2)OCO3)nc2ncccn12
InChIInChI=1S/C13H8BrN3O2/c14-12-11(16-13-15-4-1-5-17(12)13)8-2-3-9-10(6-8)19-7-18-9/h1-6H,7H2
InChIKeyKPKOQVHYBPOHMC-UHFFFAOYSA-N
XLogP2.89
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine (CID 5170670) is 2-(1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine is Brc1c(-c2ccc3c(c2)OCO3)nc2ncccn12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine?
The InChIKey is KPKOQVHYBPOHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O2/c14-12-11(16-13-15-4-1-5-17(12)13)8-2-3-9-10(6-8)19-7-18-9/h1-6H,7H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine?
2-(1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine has a molecular weight of 318.13 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 5170670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).