1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one

C12H12BrN3O — CID 168501213

IUPAC1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nc(C)c(Br)cc2N)C1
InChIInChI=1S/C12H12BrN3O/c1-3-8-4-11(17)16(6-8)12-10(14)5-9(13)7(2)15-12/h1,5,8H,4,6,14H2,2H3
InChIKeyLVJXQNKCLIOHTD-UHFFFAOYSA-N
MW294.15 g/mol
LogP1.72
Rot. Bonds1

About 1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one

1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168501213) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one
PubChem CID168501213
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nc(C)c(Br)cc2N)C1
InChIInChI=1S/C12H12BrN3O/c1-3-8-4-11(17)16(6-8)12-10(14)5-9(13)7(2)15-12/h1,5,8H,4,6,14H2,2H3
InChIKeyLVJXQNKCLIOHTD-UHFFFAOYSA-N
XLogP1.72
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168504536
1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501268
1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179
1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501058
1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168500913
4-ethynyl-1-(3-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168501383
1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168501330
1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
CID 168502076
1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168503065
1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502516
4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
CID 168501389
1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168502607

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one (CID 168501213) is 1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2nc(C)c(Br)cc2N)C1.
What is the InChIKey of 1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is LVJXQNKCLIOHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c1-3-8-4-11(17)16(6-8)12-10(14)5-9(13)7(2)15-12/h1,5,8H,4,6,14H2,2H3.
What are the key properties of 1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one?
1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 294.15 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168501213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).