3-but-2-ynyl-5-iodopyrimidin-4-one

C8H7IN2O — CID 66307805

IUPAC3-but-2-ynyl-5-iodopyrimidin-4-one
SMILESCC#CCn1cncc(I)c1=O
InChIInChI=1S/C8H7IN2O/c1-2-3-4-11-6-10-5-7(9)8(11)12/h5-6H,4H2,1H3
InChIKeyWLNYHGKHPMTTKB-UHFFFAOYSA-N
MW274.06 g/mol
LogP0.87
Rot. Bonds1

About 3-but-2-ynyl-5-iodopyrimidin-4-one

3-but-2-ynyl-5-iodopyrimidin-4-one (PubChem CID 66307805) has the molecular formula C8H7IN2O and a molecular weight of 274.06 g/mol. Its IUPAC name is 3-but-2-ynyl-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-but-2-ynyl-5-iodopyrimidin-4-one
PubChem CID66307805
Molecular FormulaC8H7IN2O
Molecular Weight274.06 g/mol
Exact Mass273.96
IUPAC Name3-but-2-ynyl-5-iodopyrimidin-4-one
SMILESCC#CCn1cncc(I)c1=O
InChIInChI=1S/C8H7IN2O/c1-2-3-4-11-6-10-5-7(9)8(11)12/h5-6H,4H2,1H3
InChIKeyWLNYHGKHPMTTKB-UHFFFAOYSA-N
XLogP0.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.06
LogP ≤ 50.87
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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Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-iodopyrimidin-4-one?
The IUPAC name of 3-but-2-ynyl-5-iodopyrimidin-4-one (CID 66307805) is 3-but-2-ynyl-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-but-2-ynyl-5-iodopyrimidin-4-one?
The canonical SMILES for 3-but-2-ynyl-5-iodopyrimidin-4-one is CC#CCn1cncc(I)c1=O.
What is the InChIKey of 3-but-2-ynyl-5-iodopyrimidin-4-one?
The InChIKey is WLNYHGKHPMTTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN2O/c1-2-3-4-11-6-10-5-7(9)8(11)12/h5-6H,4H2,1H3.
What are the key properties of 3-but-2-ynyl-5-iodopyrimidin-4-one?
3-but-2-ynyl-5-iodopyrimidin-4-one has a molecular weight of 274.06 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-5-iodopyrimidin-4-one is sourced from PubChem (CID 66307805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).