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

C8H7IN2O — CID 66340052

IUPAC5-iodo-2-methyl-3-prop-2-ynylpyrimidin-4-one
SMILESC#CCn1c(C)ncc(I)c1=O
InChIInChI=1S/C8H7IN2O/c1-3-4-11-6(2)10-5-7(9)8(11)12/h1,5H,4H2,2H3
InChIKeyJJUUXIIMDBBLGD-UHFFFAOYSA-N
MW274.06 g/mol
LogP0.79
Rot. Bonds1

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

5-iodo-2-methyl-3-prop-2-ynylpyrimidin-4-one (PubChem CID 66340052) has the molecular formula C8H7IN2O and a molecular weight of 274.06 g/mol. Its IUPAC name is 5-iodo-2-methyl-3-prop-2-ynylpyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-2-methyl-3-prop-2-ynylpyrimidin-4-one
PubChem CID66340052
Molecular FormulaC8H7IN2O
Molecular Weight274.06 g/mol
Exact Mass273.96
IUPAC Name5-iodo-2-methyl-3-prop-2-ynylpyrimidin-4-one
SMILESC#CCn1c(C)ncc(I)c1=O
InChIInChI=1S/C8H7IN2O/c1-3-4-11-6(2)10-5-7(9)8(11)12/h1,5H,4H2,2H3
InChIKeyJJUUXIIMDBBLGD-UHFFFAOYSA-N
XLogP0.79
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 ≤ 50.79
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-2-methyl-3-prop-2-ynylpyrimidin-4-one?
The IUPAC name of 5-iodo-2-methyl-3-prop-2-ynylpyrimidin-4-one (CID 66340052) is 5-iodo-2-methyl-3-prop-2-ynylpyrimidin-4-one.
What is the SMILES notation for 5-iodo-2-methyl-3-prop-2-ynylpyrimidin-4-one?
The canonical SMILES for 5-iodo-2-methyl-3-prop-2-ynylpyrimidin-4-one is C#CCn1c(C)ncc(I)c1=O.
What is the InChIKey of 5-iodo-2-methyl-3-prop-2-ynylpyrimidin-4-one?
The InChIKey is JJUUXIIMDBBLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN2O/c1-3-4-11-6(2)10-5-7(9)8(11)12/h1,5H,4H2,2H3.
What are the key properties of 5-iodo-2-methyl-3-prop-2-ynylpyrimidin-4-one?
5-iodo-2-methyl-3-prop-2-ynylpyrimidin-4-one has a molecular weight of 274.06 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methyl-3-prop-2-ynylpyrimidin-4-one is sourced from PubChem (CID 66340052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).