4-(1-fluoro-1-iodoethyl)-1H-pyrimidin-6-one

C6H6FIN2O — CID 136980564

IUPAC4-(1-fluoro-1-iodoethyl)-1H-pyrimidin-6-one
SMILESCC(F)(I)c1cc(=O)[nH]cn1
InChIInChI=1S/C6H6FIN2O/c1-6(7,8)4-2-5(11)10-3-9-4/h2-3H,1H3,(H,9,10,11)
InChIKeyBYEITNCBKSRURD-UHFFFAOYSA-N
MW268.03 g/mol
LogP1.35
Rot. Bonds1

About 4-(1-fluoro-1-iodoethyl)-1H-pyrimidin-6-one

4-(1-fluoro-1-iodoethyl)-1H-pyrimidin-6-one (PubChem CID 136980564) has the molecular formula C6H6FIN2O and a molecular weight of 268.03 g/mol. Its IUPAC name is 4-(1-fluoro-1-iodoethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-fluoro-1-iodoethyl)-1H-pyrimidin-6-one
PubChem CID136980564
Molecular FormulaC6H6FIN2O
Molecular Weight268.03 g/mol
Exact Mass267.95
IUPAC Name4-(1-fluoro-1-iodoethyl)-1H-pyrimidin-6-one
SMILESCC(F)(I)c1cc(=O)[nH]cn1
InChIInChI=1S/C6H6FIN2O/c1-6(7,8)4-2-5(11)10-3-9-4/h2-3H,1H3,(H,9,10,11)
InChIKeyBYEITNCBKSRURD-UHFFFAOYSA-N
XLogP1.35
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.03
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(1-fluoro-1-iodoethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-fluoro-1-iodoethyl)-1H-pyrimidin-6-one (CID 136980564) is 4-(1-fluoro-1-iodoethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-fluoro-1-iodoethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-fluoro-1-iodoethyl)-1H-pyrimidin-6-one is CC(F)(I)c1cc(=O)[nH]cn1.
What is the InChIKey of 4-(1-fluoro-1-iodoethyl)-1H-pyrimidin-6-one?
The InChIKey is BYEITNCBKSRURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FIN2O/c1-6(7,8)4-2-5(11)10-3-9-4/h2-3H,1H3,(H,9,10,11).
What are the key properties of 4-(1-fluoro-1-iodoethyl)-1H-pyrimidin-6-one?
4-(1-fluoro-1-iodoethyl)-1H-pyrimidin-6-one has a molecular weight of 268.03 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-fluoro-1-iodoethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136980564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).