3-(3-amino-5-bromophenoxy)-1-propan-2-ylpyrazin-2-one

C13H14BrN3O2 — CID 103589152

IUPAC3-(3-amino-5-bromophenoxy)-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(Oc2cc(N)cc(Br)c2)c1=O
InChIInChI=1S/C13H14BrN3O2/c1-8(2)17-4-3-16-12(13(17)18)19-11-6-9(14)5-10(15)7-11/h3-8H,15H2,1-2H3
InChIKeyPTXLVFXCYPJEQM-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.96
Rot. Bonds3

About 3-(3-amino-5-bromophenoxy)-1-propan-2-ylpyrazin-2-one

3-(3-amino-5-bromophenoxy)-1-propan-2-ylpyrazin-2-one (PubChem CID 103589152) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 3-(3-amino-5-bromophenoxy)-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-(3-amino-5-bromophenoxy)-1-propan-2-ylpyrazin-2-one
PubChem CID103589152
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name3-(3-amino-5-bromophenoxy)-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(Oc2cc(N)cc(Br)c2)c1=O
InChIInChI=1S/C13H14BrN3O2/c1-8(2)17-4-3-16-12(13(17)18)19-11-6-9(14)5-10(15)7-11/h3-8H,15H2,1-2H3
InChIKeyPTXLVFXCYPJEQM-UHFFFAOYSA-N
XLogP2.96
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-3,5-dimethylphenoxy)-1-propan-2-ylpyrazin-2-one
CID 107724182
3-(5-bromo-2-methylphenoxy)-1-propan-2-ylpyrazin-2-one
CID 107284419
3-(2-amino-4,5-dichlorophenoxy)-1-propan-2-ylpyrazin-2-one
CID 107500907
3-(2-iodophenoxy)-1-propan-2-ylpyrazin-2-one
CID 62939291
2-(3-oxo-4-propan-2-ylpyrazin-2-yl)oxyacetic acid
CID 114335330
3-(4-bromo-3,5-dimethylphenoxy)-1-(2-methylpropyl)pyrazin-2-one
CID 103525411
4-(3-amino-5-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 103589203
4-(3-amino-5-bromophenoxy)pyridine-2-carboxamide
CID 103589245
1-propan-2-yl-3-(1,2,3,4-tetrahydroquinolin-8-yloxy)pyrazin-2-one
CID 62929902
3-bromo-5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 106796476
3-bromo-5-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxyaniline
CID 103589085
3-bromo-5-quinazolin-4-yloxyaniline
CID 103589063

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-bromophenoxy)-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-(3-amino-5-bromophenoxy)-1-propan-2-ylpyrazin-2-one (CID 103589152) is 3-(3-amino-5-bromophenoxy)-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-(3-amino-5-bromophenoxy)-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-(3-amino-5-bromophenoxy)-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(Oc2cc(N)cc(Br)c2)c1=O.
What is the InChIKey of 3-(3-amino-5-bromophenoxy)-1-propan-2-ylpyrazin-2-one?
The InChIKey is PTXLVFXCYPJEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-8(2)17-4-3-16-12(13(17)18)19-11-6-9(14)5-10(15)7-11/h3-8H,15H2,1-2H3.
What are the key properties of 3-(3-amino-5-bromophenoxy)-1-propan-2-ylpyrazin-2-one?
3-(3-amino-5-bromophenoxy)-1-propan-2-ylpyrazin-2-one has a molecular weight of 324.18 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-bromophenoxy)-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 103589152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).