1-[3-(3-amino-6-bromo-2H-pyrazin-1-yl)propyl]pyrrolidin-2-one

C11H17BrN4O — CID 141090876

IUPAC1-[3-(3-amino-6-bromo-2H-pyrazin-1-yl)propyl]pyrrolidin-2-one
SMILESNC1=NC=C(Br)N(CCCN2CCCC2=O)C1
InChIInChI=1S/C11H17BrN4O/c12-9-7-14-10(13)8-16(9)6-2-5-15-4-1-3-11(15)17/h7H,1-6,8H2,(H2,13,14)
InChIKeyGBQNXJJUPBKKBM-UHFFFAOYSA-N
MW301.19 g/mol
LogP0.87
Rot. Bonds4

About 1-[3-(3-amino-6-bromo-2H-pyrazin-1-yl)propyl]pyrrolidin-2-one

1-[3-(3-amino-6-bromo-2H-pyrazin-1-yl)propyl]pyrrolidin-2-one (PubChem CID 141090876) has the molecular formula C11H17BrN4O and a molecular weight of 301.19 g/mol. Its IUPAC name is 1-[3-(3-amino-6-bromo-2H-pyrazin-1-yl)propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(3-amino-6-bromo-2H-pyrazin-1-yl)propyl]pyrrolidin-2-one
PubChem CID141090876
Molecular FormulaC11H17BrN4O
Molecular Weight301.19 g/mol
Exact Mass300.06
IUPAC Name1-[3-(3-amino-6-bromo-2H-pyrazin-1-yl)propyl]pyrrolidin-2-one
SMILESNC1=NC=C(Br)N(CCCN2CCCC2=O)C1
InChIInChI=1S/C11H17BrN4O/c12-9-7-14-10(13)8-16(9)6-2-5-15-4-1-3-11(15)17/h7H,1-6,8H2,(H2,13,14)
InChIKeyGBQNXJJUPBKKBM-UHFFFAOYSA-N
XLogP0.87
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-6-bromo-2H-pyrazin-1-yl)propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(3-amino-6-bromo-2H-pyrazin-1-yl)propyl]pyrrolidin-2-one (CID 141090876) is 1-[3-(3-amino-6-bromo-2H-pyrazin-1-yl)propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(3-amino-6-bromo-2H-pyrazin-1-yl)propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(3-amino-6-bromo-2H-pyrazin-1-yl)propyl]pyrrolidin-2-one is NC1=NC=C(Br)N(CCCN2CCCC2=O)C1.
What is the InChIKey of 1-[3-(3-amino-6-bromo-2H-pyrazin-1-yl)propyl]pyrrolidin-2-one?
The InChIKey is GBQNXJJUPBKKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O/c12-9-7-14-10(13)8-16(9)6-2-5-15-4-1-3-11(15)17/h7H,1-6,8H2,(H2,13,14).
What are the key properties of 1-[3-(3-amino-6-bromo-2H-pyrazin-1-yl)propyl]pyrrolidin-2-one?
1-[3-(3-amino-6-bromo-2H-pyrazin-1-yl)propyl]pyrrolidin-2-one has a molecular weight of 301.19 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-6-bromo-2H-pyrazin-1-yl)propyl]pyrrolidin-2-one is sourced from PubChem (CID 141090876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).