3-[2-bromoethyl(butyl)amino]-1-methylpyrazin-2-one

C11H18BrN3O — CID 80669412

IUPAC3-[2-bromoethyl(butyl)amino]-1-methylpyrazin-2-one
SMILESCCCCN(CCBr)c1nccn(C)c1=O
InChIInChI=1S/C11H18BrN3O/c1-3-4-7-15(8-5-12)10-11(16)14(2)9-6-13-10/h6,9H,3-5,7-8H2,1-2H3
InChIKeyLVRIIPPMBNZWBM-UHFFFAOYSA-N
MW288.19 g/mol
LogP1.78
Rot. Bonds6

About 3-[2-bromoethyl(butyl)amino]-1-methylpyrazin-2-one

3-[2-bromoethyl(butyl)amino]-1-methylpyrazin-2-one (PubChem CID 80669412) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is 3-[2-bromoethyl(butyl)amino]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[2-bromoethyl(butyl)amino]-1-methylpyrazin-2-one
PubChem CID80669412
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC Name3-[2-bromoethyl(butyl)amino]-1-methylpyrazin-2-one
SMILESCCCCN(CCBr)c1nccn(C)c1=O
InChIInChI=1S/C11H18BrN3O/c1-3-4-7-15(8-5-12)10-11(16)14(2)9-6-13-10/h6,9H,3-5,7-8H2,1-2H3
InChIKeyLVRIIPPMBNZWBM-UHFFFAOYSA-N
XLogP1.78
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[2-bromoethyl(butyl)amino]-1-methylpyrazin-2-one?
The IUPAC name of 3-[2-bromoethyl(butyl)amino]-1-methylpyrazin-2-one (CID 80669412) is 3-[2-bromoethyl(butyl)amino]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[2-bromoethyl(butyl)amino]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[2-bromoethyl(butyl)amino]-1-methylpyrazin-2-one is CCCCN(CCBr)c1nccn(C)c1=O.
What is the InChIKey of 3-[2-bromoethyl(butyl)amino]-1-methylpyrazin-2-one?
The InChIKey is LVRIIPPMBNZWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c1-3-4-7-15(8-5-12)10-11(16)14(2)9-6-13-10/h6,9H,3-5,7-8H2,1-2H3.
What are the key properties of 3-[2-bromoethyl(butyl)amino]-1-methylpyrazin-2-one?
3-[2-bromoethyl(butyl)amino]-1-methylpyrazin-2-one has a molecular weight of 288.19 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromoethyl(butyl)amino]-1-methylpyrazin-2-one is sourced from PubChem (CID 80669412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).