1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one

C10H7BrClN3O — CID 168503065

IUPAC1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ncnc(Cl)c2Br)C1
InChIInChI=1S/C10H7BrClN3O/c1-2-6-3-7(16)15(4-6)10-8(11)9(12)13-5-14-10/h1,5-6H,3-4H2
InChIKeyYWTCJALEXFMBNK-UHFFFAOYSA-N
MW300.54 g/mol
LogP1.88
Rot. Bonds1

About 1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one

1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one (PubChem CID 168503065) has the molecular formula C10H7BrClN3O and a molecular weight of 300.54 g/mol. Its IUPAC name is 1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
PubChem CID168503065
Molecular FormulaC10H7BrClN3O
Molecular Weight300.54 g/mol
Exact Mass298.95
IUPAC Name1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ncnc(Cl)c2Br)C1
InChIInChI=1S/C10H7BrClN3O/c1-2-6-3-7(16)15(4-6)10-8(11)9(12)13-5-14-10/h1,5-6H,3-4H2
InChIKeyYWTCJALEXFMBNK-UHFFFAOYSA-N
XLogP1.88
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.54
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloropyrazin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168503059
1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502516
4-ethynyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-one
CID 168501455
1-(3-amino-2-chloro-4-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502470
1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502469
4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one
CID 168502519
1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168502607
1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168502977
1-(6-bromo-3-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502280
6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid
CID 168502499
5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168501919
1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168500913

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one (CID 168503065) is 1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2ncnc(Cl)c2Br)C1.
What is the InChIKey of 1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one?
The InChIKey is YWTCJALEXFMBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClN3O/c1-2-6-3-7(16)15(4-6)10-8(11)9(12)13-5-14-10/h1,5-6H,3-4H2.
What are the key properties of 1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one?
1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one has a molecular weight of 300.54 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168503065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).