2-amino-8-(2-bromoethyl)imidazo[1,2-a][1,3,5]triazin-4-one

C7H8BrN5O — CID 58603074

IUPAC2-amino-8-(2-bromoethyl)imidazo[1,2-a][1,3,5]triazin-4-one
SMILESNc1nc(=O)n2ccn(CCBr)c2n1
InChIInChI=1S/C7H8BrN5O/c8-1-2-12-3-4-13-6(12)10-5(9)11-7(13)14/h3-4H,1-2H2,(H2,9,11,14)
InChIKeyIMEQMCWDXHDGBL-UHFFFAOYSA-N
MW258.08 g/mol
LogP-0.13
Rot. Bonds2

About 2-amino-8-(2-bromoethyl)imidazo[1,2-a][1,3,5]triazin-4-one

2-amino-8-(2-bromoethyl)imidazo[1,2-a][1,3,5]triazin-4-one (PubChem CID 58603074) has the molecular formula C7H8BrN5O and a molecular weight of 258.08 g/mol. Its IUPAC name is 2-amino-8-(2-bromoethyl)imidazo[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-amino-8-(2-bromoethyl)imidazo[1,2-a][1,3,5]triazin-4-one
PubChem CID58603074
Molecular FormulaC7H8BrN5O
Molecular Weight258.08 g/mol
Exact Mass256.99
IUPAC Name2-amino-8-(2-bromoethyl)imidazo[1,2-a][1,3,5]triazin-4-one
SMILESNc1nc(=O)n2ccn(CCBr)c2n1
InChIInChI=1S/C7H8BrN5O/c8-1-2-12-3-4-13-6(12)10-5(9)11-7(13)14/h3-4H,1-2H2,(H2,9,11,14)
InChIKeyIMEQMCWDXHDGBL-UHFFFAOYSA-N
XLogP-0.13
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.08
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(2-bromoethyl)imidazo[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-amino-8-(2-bromoethyl)imidazo[1,2-a][1,3,5]triazin-4-one (CID 58603074) is 2-amino-8-(2-bromoethyl)imidazo[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-amino-8-(2-bromoethyl)imidazo[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-amino-8-(2-bromoethyl)imidazo[1,2-a][1,3,5]triazin-4-one is Nc1nc(=O)n2ccn(CCBr)c2n1.
What is the InChIKey of 2-amino-8-(2-bromoethyl)imidazo[1,2-a][1,3,5]triazin-4-one?
The InChIKey is IMEQMCWDXHDGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN5O/c8-1-2-12-3-4-13-6(12)10-5(9)11-7(13)14/h3-4H,1-2H2,(H2,9,11,14).
What are the key properties of 2-amino-8-(2-bromoethyl)imidazo[1,2-a][1,3,5]triazin-4-one?
2-amino-8-(2-bromoethyl)imidazo[1,2-a][1,3,5]triazin-4-one has a molecular weight of 258.08 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(2-bromoethyl)imidazo[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 58603074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).