5-iodo-3-prop-2-ynylpyrimidin-4-one

C7H5IN2O — CID 66308647

IUPAC5-iodo-3-prop-2-ynylpyrimidin-4-one
SMILESC#CCn1cncc(I)c1=O
InChIInChI=1S/C7H5IN2O/c1-2-3-10-5-9-4-6(8)7(10)11/h1,4-5H,3H2
InChIKeyPSPNQOBAQALWBE-UHFFFAOYSA-N
MW260.03 g/mol
LogP0.48
Rot. Bonds1

About 5-iodo-3-prop-2-ynylpyrimidin-4-one

5-iodo-3-prop-2-ynylpyrimidin-4-one (PubChem CID 66308647) has the molecular formula C7H5IN2O and a molecular weight of 260.03 g/mol. Its IUPAC name is 5-iodo-3-prop-2-ynylpyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-prop-2-ynylpyrimidin-4-one
PubChem CID66308647
Molecular FormulaC7H5IN2O
Molecular Weight260.03 g/mol
Exact Mass259.94
IUPAC Name5-iodo-3-prop-2-ynylpyrimidin-4-one
SMILESC#CCn1cncc(I)c1=O
InChIInChI=1S/C7H5IN2O/c1-2-3-10-5-9-4-6(8)7(10)11/h1,4-5H,3H2
InChIKeyPSPNQOBAQALWBE-UHFFFAOYSA-N
XLogP0.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.03
LogP ≤ 50.48
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 5-iodo-3-prop-2-ynylpyrimidin-4-one?
The IUPAC name of 5-iodo-3-prop-2-ynylpyrimidin-4-one (CID 66308647) is 5-iodo-3-prop-2-ynylpyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-prop-2-ynylpyrimidin-4-one?
The canonical SMILES for 5-iodo-3-prop-2-ynylpyrimidin-4-one is C#CCn1cncc(I)c1=O.
What is the InChIKey of 5-iodo-3-prop-2-ynylpyrimidin-4-one?
The InChIKey is PSPNQOBAQALWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IN2O/c1-2-3-10-5-9-4-6(8)7(10)11/h1,4-5H,3H2.
What are the key properties of 5-iodo-3-prop-2-ynylpyrimidin-4-one?
5-iodo-3-prop-2-ynylpyrimidin-4-one has a molecular weight of 260.03 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-prop-2-ynylpyrimidin-4-one is sourced from PubChem (CID 66308647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).