2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one

C10H8IN3O2 — CID 168501501

IUPAC2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESC#CC1CC(=O)N(c2ncc(I)c(=O)[nH]2)C1
InChIInChI=1S/C10H8IN3O2/c1-2-6-3-8(15)14(5-6)10-12-4-7(11)9(16)13-10/h1,4,6H,3,5H2,(H,12,13,16)
InChIKeyYDTBVSKSSCEDDQ-UHFFFAOYSA-N
MW329.10 g/mol
LogP0.36
Rot. Bonds1

About 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one

2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 168501501) has the molecular formula C10H8IN3O2 and a molecular weight of 329.10 g/mol. Its IUPAC name is 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID168501501
Molecular FormulaC10H8IN3O2
Molecular Weight329.10 g/mol
Exact Mass328.97
IUPAC Name2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESC#CC1CC(=O)N(c2ncc(I)c(=O)[nH]2)C1
InChIInChI=1S/C10H8IN3O2/c1-2-6-3-8(15)14(5-6)10-12-4-7(11)9(16)13-10/h1,4,6H,3,5H2,(H,12,13,16)
InChIKeyYDTBVSKSSCEDDQ-UHFFFAOYSA-N
XLogP0.36
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.10
LogP ≤ 50.36
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one (CID 168501501) is 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one is C#CC1CC(=O)N(c2ncc(I)c(=O)[nH]2)C1.
What is the InChIKey of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is YDTBVSKSSCEDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8IN3O2/c1-2-6-3-8(15)14(5-6)10-12-4-7(11)9(16)13-10/h1,4,6H,3,5H2,(H,12,13,16).
What are the key properties of 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 329.10 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 168501501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).