2-[1-acetyl-2-(1,1-diiodoethyl)imidazol-4-yl]-5-fluoro-1H-pyrimidin-6-one

C11H9FI2N4O2 — CID 145046756

IUPAC2-[1-acetyl-2-(1,1-diiodoethyl)imidazol-4-yl]-5-fluoro-1H-pyrimidin-6-one
SMILESCC(=O)n1cc(-c2ncc(F)c(=O)[nH]2)nc1C(C)(I)I
InChIInChI=1S/C11H9FI2N4O2/c1-5(19)18-4-7(16-10(18)11(2,13)14)8-15-3-6(12)9(20)17-8/h3-4H,1-2H3,(H,15,17,20)
InChIKeyDLNLFSTXUNLIEK-UHFFFAOYSA-N
MW502.03 g/mol
LogP2.48
Rot. Bonds2

About 2-[1-acetyl-2-(1,1-diiodoethyl)imidazol-4-yl]-5-fluoro-1H-pyrimidin-6-one

2-[1-acetyl-2-(1,1-diiodoethyl)imidazol-4-yl]-5-fluoro-1H-pyrimidin-6-one (PubChem CID 145046756) has the molecular formula C11H9FI2N4O2 and a molecular weight of 502.03 g/mol. Its IUPAC name is 2-[1-acetyl-2-(1,1-diiodoethyl)imidazol-4-yl]-5-fluoro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-acetyl-2-(1,1-diiodoethyl)imidazol-4-yl]-5-fluoro-1H-pyrimidin-6-one
PubChem CID145046756
Molecular FormulaC11H9FI2N4O2
Molecular Weight502.03 g/mol
Exact Mass501.88
IUPAC Name2-[1-acetyl-2-(1,1-diiodoethyl)imidazol-4-yl]-5-fluoro-1H-pyrimidin-6-one
SMILESCC(=O)n1cc(-c2ncc(F)c(=O)[nH]2)nc1C(C)(I)I
InChIInChI=1S/C11H9FI2N4O2/c1-5(19)18-4-7(16-10(18)11(2,13)14)8-15-3-6(12)9(20)17-8/h3-4H,1-2H3,(H,15,17,20)
InChIKeyDLNLFSTXUNLIEK-UHFFFAOYSA-N
XLogP2.48
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.03
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-acetyl-2-(1,1-diiodoethyl)imidazol-4-yl]-5-fluoro-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-acetyl-2-(1,1-diiodoethyl)imidazol-4-yl]-5-fluoro-1H-pyrimidin-6-one (CID 145046756) is 2-[1-acetyl-2-(1,1-diiodoethyl)imidazol-4-yl]-5-fluoro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-acetyl-2-(1,1-diiodoethyl)imidazol-4-yl]-5-fluoro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-acetyl-2-(1,1-diiodoethyl)imidazol-4-yl]-5-fluoro-1H-pyrimidin-6-one is CC(=O)n1cc(-c2ncc(F)c(=O)[nH]2)nc1C(C)(I)I.
What is the InChIKey of 2-[1-acetyl-2-(1,1-diiodoethyl)imidazol-4-yl]-5-fluoro-1H-pyrimidin-6-one?
The InChIKey is DLNLFSTXUNLIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FI2N4O2/c1-5(19)18-4-7(16-10(18)11(2,13)14)8-15-3-6(12)9(20)17-8/h3-4H,1-2H3,(H,15,17,20).
What are the key properties of 2-[1-acetyl-2-(1,1-diiodoethyl)imidazol-4-yl]-5-fluoro-1H-pyrimidin-6-one?
2-[1-acetyl-2-(1,1-diiodoethyl)imidazol-4-yl]-5-fluoro-1H-pyrimidin-6-one has a molecular weight of 502.03 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-acetyl-2-(1,1-diiodoethyl)imidazol-4-yl]-5-fluoro-1H-pyrimidin-6-one is sourced from PubChem (CID 145046756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).