3-(1-iodoethyl)pyrimidin-4-one

C6H7IN2O — CID 154936505

IUPAC3-(1-iodoethyl)pyrimidin-4-one
SMILESCC(I)n1cnccc1=O
InChIInChI=1S/C6H7IN2O/c1-5(7)9-4-8-3-2-6(9)10/h2-5H,1H3
InChIKeyDVZSCYGYVPICHX-UHFFFAOYSA-N
MW250.04 g/mol
LogP1.20
Rot. Bonds1

About 3-(1-iodoethyl)pyrimidin-4-one

3-(1-iodoethyl)pyrimidin-4-one (PubChem CID 154936505) has the molecular formula C6H7IN2O and a molecular weight of 250.04 g/mol. Its IUPAC name is 3-(1-iodoethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(1-iodoethyl)pyrimidin-4-one
PubChem CID154936505
Molecular FormulaC6H7IN2O
Molecular Weight250.04 g/mol
Exact Mass249.96
IUPAC Name3-(1-iodoethyl)pyrimidin-4-one
SMILESCC(I)n1cnccc1=O
InChIInChI=1S/C6H7IN2O/c1-5(7)9-4-8-3-2-6(9)10/h2-5H,1H3
InChIKeyDVZSCYGYVPICHX-UHFFFAOYSA-N
XLogP1.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.04
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(1-iodoethyl)pyrimidin-4-one?
The IUPAC name of 3-(1-iodoethyl)pyrimidin-4-one (CID 154936505) is 3-(1-iodoethyl)pyrimidin-4-one.
What is the SMILES notation for 3-(1-iodoethyl)pyrimidin-4-one?
The canonical SMILES for 3-(1-iodoethyl)pyrimidin-4-one is CC(I)n1cnccc1=O.
What is the InChIKey of 3-(1-iodoethyl)pyrimidin-4-one?
The InChIKey is DVZSCYGYVPICHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IN2O/c1-5(7)9-4-8-3-2-6(9)10/h2-5H,1H3.
What are the key properties of 3-(1-iodoethyl)pyrimidin-4-one?
3-(1-iodoethyl)pyrimidin-4-one has a molecular weight of 250.04 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-iodoethyl)pyrimidin-4-one is sourced from PubChem (CID 154936505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).