1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one

C10H8BrN3O — CID 168502516

IUPAC1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ncc(Br)cn2)C1
InChIInChI=1S/C10H8BrN3O/c1-2-7-3-9(15)14(6-7)10-12-4-8(11)5-13-10/h1,4-5,7H,3,6H2
InChIKeyUZKGJMPQQSCJNL-UHFFFAOYSA-N
MW266.10 g/mol
LogP1.23
Rot. Bonds1

About 1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one

1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one (PubChem CID 168502516) has the molecular formula C10H8BrN3O and a molecular weight of 266.10 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
PubChem CID168502516
Molecular FormulaC10H8BrN3O
Molecular Weight266.10 g/mol
Exact Mass264.99
IUPAC Name1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ncc(Br)cn2)C1
InChIInChI=1S/C10H8BrN3O/c1-2-7-3-9(15)14(6-7)10-12-4-8(11)5-13-10/h1,4-5,7H,3,6H2
InChIKeyUZKGJMPQQSCJNL-UHFFFAOYSA-N
XLogP1.23
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.10
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
CID 168501389
4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one
CID 168502519
4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one
CID 168500948
5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168501919
1-(6-bromo-3-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502280
1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168500913
6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid
CID 168502499
4-ethynyl-1-(4-phenylpyrimidin-2-yl)pyrrolidin-2-one
CID 168502946
1-(5-amino-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502286
1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
CID 168502076
1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168503065
4-ethynyl-1-(5-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168501135

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one (CID 168502516) is 1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2ncc(Br)cn2)C1.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one?
The InChIKey is UZKGJMPQQSCJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O/c1-2-7-3-9(15)14(6-7)10-12-4-8(11)5-13-10/h1,4-5,7H,3,6H2.
What are the key properties of 1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one?
1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one has a molecular weight of 266.10 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).