2-bromo-6-(1,4-diazepan-1-yl)-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H17BrN6O — CID 176929569

IUPAC2-bromo-6-(1,4-diazepan-1-yl)-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1nc2nc(Br)[nH]n2c(=O)c1N1CCCNCC1
InChIInChI=1S/C12H17BrN6O/c1-2-8-9(18-6-3-4-14-5-7-18)10(20)19-12(15-8)16-11(13)17-19/h14H,2-7H2,1H3,(H,15,16,17)
InChIKeyFXHHULLJIQVCTL-UHFFFAOYSA-N
MW341.21 g/mol
LogP0.54
Rot. Bonds2

About 2-bromo-6-(1,4-diazepan-1-yl)-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-bromo-6-(1,4-diazepan-1-yl)-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 176929569) has the molecular formula C12H17BrN6O and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-bromo-6-(1,4-diazepan-1-yl)-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-bromo-6-(1,4-diazepan-1-yl)-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID176929569
Molecular FormulaC12H17BrN6O
Molecular Weight341.21 g/mol
Exact Mass340.06
IUPAC Name2-bromo-6-(1,4-diazepan-1-yl)-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1nc2nc(Br)[nH]n2c(=O)c1N1CCCNCC1
InChIInChI=1S/C12H17BrN6O/c1-2-8-9(18-6-3-4-14-5-7-18)10(20)19-12(15-8)16-11(13)17-19/h14H,2-7H2,1H3,(H,15,16,17)
InChIKeyFXHHULLJIQVCTL-UHFFFAOYSA-N
XLogP0.54
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-bromo-6-(1,4-diazepan-1-yl)-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(1,4-diazepan-1-yl)-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-bromo-6-(1,4-diazepan-1-yl)-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 176929569) is 2-bromo-6-(1,4-diazepan-1-yl)-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-bromo-6-(1,4-diazepan-1-yl)-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-bromo-6-(1,4-diazepan-1-yl)-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCc1nc2nc(Br)[nH]n2c(=O)c1N1CCCNCC1.
What is the InChIKey of 2-bromo-6-(1,4-diazepan-1-yl)-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FXHHULLJIQVCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN6O/c1-2-8-9(18-6-3-4-14-5-7-18)10(20)19-12(15-8)16-11(13)17-19/h14H,2-7H2,1H3,(H,15,16,17).
What are the key properties of 2-bromo-6-(1,4-diazepan-1-yl)-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-bromo-6-(1,4-diazepan-1-yl)-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 341.21 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(1,4-diazepan-1-yl)-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 176929569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).