4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one

C10H8IN3O — CID 168502519

IUPAC4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ncc(I)cn2)C1
InChIInChI=1S/C10H8IN3O/c1-2-7-3-9(15)14(6-7)10-12-4-8(11)5-13-10/h1,4-5,7H,3,6H2
InChIKeyYBWNQCUDFLSCRQ-UHFFFAOYSA-N
MW313.10 g/mol
LogP1.07
Rot. Bonds1

About 4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one

4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one (PubChem CID 168502519) has the molecular formula C10H8IN3O and a molecular weight of 313.10 g/mol. Its IUPAC name is 4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one
PubChem CID168502519
Molecular FormulaC10H8IN3O
Molecular Weight313.10 g/mol
Exact Mass312.97
IUPAC Name4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ncc(I)cn2)C1
InChIInChI=1S/C10H8IN3O/c1-2-7-3-9(15)14(6-7)10-12-4-8(11)5-13-10/h1,4-5,7H,3,6H2
InChIKeyYBWNQCUDFLSCRQ-UHFFFAOYSA-N
XLogP1.07
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.10
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502516
4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one
CID 168500948
1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691970
4-ethynyl-1-(4-phenylpyrimidin-2-yl)pyrrolidin-2-one
CID 168502946
1-(5-amino-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502286
4-ethynyl-1-(5-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168501135
1-(6-bromo-3-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502280
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
4-ethynyl-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 168501478
1-(3-chloropyrazin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168503059
5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile
CID 168502281

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one (CID 168502519) is 4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one is C#CC1CC(=O)N(c2ncc(I)cn2)C1.
What is the InChIKey of 4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one?
The InChIKey is YBWNQCUDFLSCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8IN3O/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 4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one?
4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one has a molecular weight of 313.10 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168502519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).