3-[(2-bromophenyl)methyl-methylamino]-1-methylpyrazin-2-one

C13H14BrN3O — CID 75422516

IUPAC3-[(2-bromophenyl)methyl-methylamino]-1-methylpyrazin-2-one
SMILESCN(Cc1ccccc1Br)c1nccn(C)c1=O
InChIInChI=1S/C13H14BrN3O/c1-16-8-7-15-12(13(16)18)17(2)9-10-5-3-4-6-11(10)14/h3-8H,9H2,1-2H3
InChIKeyBYQODODHEKQWMO-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.18
Rot. Bonds3

About 3-[(2-bromophenyl)methyl-methylamino]-1-methylpyrazin-2-one

3-[(2-bromophenyl)methyl-methylamino]-1-methylpyrazin-2-one (PubChem CID 75422516) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl-methylamino]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl-methylamino]-1-methylpyrazin-2-one
PubChem CID75422516
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name3-[(2-bromophenyl)methyl-methylamino]-1-methylpyrazin-2-one
SMILESCN(Cc1ccccc1Br)c1nccn(C)c1=O
InChIInChI=1S/C13H14BrN3O/c1-16-8-7-15-12(13(16)18)17(2)9-10-5-3-4-6-11(10)14/h3-8H,9H2,1-2H3
InChIKeyBYQODODHEKQWMO-UHFFFAOYSA-N
XLogP2.18
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl-methylamino]-1-methylpyrazin-2-one?
The IUPAC name of 3-[(2-bromophenyl)methyl-methylamino]-1-methylpyrazin-2-one (CID 75422516) is 3-[(2-bromophenyl)methyl-methylamino]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[(2-bromophenyl)methyl-methylamino]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[(2-bromophenyl)methyl-methylamino]-1-methylpyrazin-2-one is CN(Cc1ccccc1Br)c1nccn(C)c1=O.
What is the InChIKey of 3-[(2-bromophenyl)methyl-methylamino]-1-methylpyrazin-2-one?
The InChIKey is BYQODODHEKQWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-16-8-7-15-12(13(16)18)17(2)9-10-5-3-4-6-11(10)14/h3-8H,9H2,1-2H3.
What are the key properties of 3-[(2-bromophenyl)methyl-methylamino]-1-methylpyrazin-2-one?
3-[(2-bromophenyl)methyl-methylamino]-1-methylpyrazin-2-one has a molecular weight of 308.18 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl-methylamino]-1-methylpyrazin-2-one is sourced from PubChem (CID 75422516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).