1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one

C10H7Cl2N3O — CID 168502977

IUPAC1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(Cl)nc(Cl)n2)C1
InChIInChI=1S/C10H7Cl2N3O/c1-2-6-3-9(16)15(5-6)8-4-7(11)13-10(12)14-8/h1,4,6H,3,5H2
InChIKeyQYNNLSDKQZGOPE-UHFFFAOYSA-N
MW256.09 g/mol
LogP1.77
Rot. Bonds1

About 1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one

1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one (PubChem CID 168502977) has the molecular formula C10H7Cl2N3O and a molecular weight of 256.09 g/mol. Its IUPAC name is 1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
PubChem CID168502977
Molecular FormulaC10H7Cl2N3O
Molecular Weight256.09 g/mol
Exact Mass255.00
IUPAC Name1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(Cl)nc(Cl)n2)C1
InChIInChI=1S/C10H7Cl2N3O/c1-2-6-3-9(16)15(5-6)8-4-7(11)13-10(12)14-8/h1,4,6H,3,5H2
InChIKeyQYNNLSDKQZGOPE-UHFFFAOYSA-N
XLogP1.77
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 51.77
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-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168502718
1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 168698527
1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168502607
1-(3-chloropyrazin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168503059
S-[1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707375
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 168500986
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501294
1-(5-amino-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502286
1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168503065
7-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-1,8-naphthyridin-2-one
CID 168502761
4-ethynyl-1-(5-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168501135

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one (CID 168502977) is 1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2cc(Cl)nc(Cl)n2)C1.
What is the InChIKey of 1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one?
The InChIKey is QYNNLSDKQZGOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O/c1-2-6-3-9(16)15(5-6)8-4-7(11)13-10(12)14-8/h1,4,6H,3,5H2.
What are the key properties of 1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one?
1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one has a molecular weight of 256.09 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).