1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one

C14H9BrClN3O — CID 168502607

IUPAC1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nc(Cl)nc3ccc(Br)cc23)C1
InChIInChI=1S/C14H9BrClN3O/c1-2-8-5-12(20)19(7-8)13-10-6-9(15)3-4-11(10)17-14(16)18-13/h1,3-4,6,8H,5,7H2
InChIKeyAKRPTRDTDILPMM-UHFFFAOYSA-N
MW350.60 g/mol
LogP3.03
Rot. Bonds1

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

1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one (PubChem CID 168502607) has the molecular formula C14H9BrClN3O and a molecular weight of 350.60 g/mol. Its IUPAC name is 1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one
PubChem CID168502607
Molecular FormulaC14H9BrClN3O
Molecular Weight350.60 g/mol
Exact Mass348.96
IUPAC Name1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nc(Cl)nc3ccc(Br)cc23)C1
InChIInChI=1S/C14H9BrClN3O/c1-2-8-5-12(20)19(7-8)13-10-6-9(15)3-4-11(10)17-14(16)18-13/h1,3-4,6,8H,5,7H2
InChIKeyAKRPTRDTDILPMM-UHFFFAOYSA-N
XLogP3.03
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 53.03
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

1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715841
S-[1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707005
1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168502977
1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
CID 168502076
4-chloro-1-(2-chloroquinazolin-4-yl)pyrrolidin-2-one
CID 168689948
1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502516
5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168501919
1-(3-chloropyrazin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168503059
1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168501213
1-(2-chloroquinazolin-4-yl)-4-hydroxypyrrolidin-2-one
CID 168704052
1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168502718
1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168500913

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one (CID 168502607) is 1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2nc(Cl)nc3ccc(Br)cc23)C1.
What is the InChIKey of 1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one?
The InChIKey is AKRPTRDTDILPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3O/c1-2-8-5-12(20)19(7-8)13-10-6-9(15)3-4-11(10)17-14(16)18-13/h1,3-4,6,8H,5,7H2.
What are the key properties of 1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one?
1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one has a molecular weight of 350.60 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).