1-(2-iodo-4-methylpyrimidin-5-yl)ethanone

C7H7IN2O — CID 133054602

IUPAC1-(2-iodo-4-methylpyrimidin-5-yl)ethanone
SMILESCC(=O)c1cnc(I)nc1C
InChIInChI=1S/C7H7IN2O/c1-4-6(5(2)11)3-9-7(8)10-4/h3H,1-2H3
InChIKeyOPMXVXSPXBQFOK-UHFFFAOYSA-N
MW262.05 g/mol
LogP1.59
Rot. Bonds1

About 1-(2-iodo-4-methylpyrimidin-5-yl)ethanone

1-(2-iodo-4-methylpyrimidin-5-yl)ethanone (PubChem CID 133054602) has the molecular formula C7H7IN2O and a molecular weight of 262.05 g/mol. Its IUPAC name is 1-(2-iodo-4-methylpyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-iodo-4-methylpyrimidin-5-yl)ethanone
PubChem CID133054602
Molecular FormulaC7H7IN2O
Molecular Weight262.05 g/mol
Exact Mass261.96
IUPAC Name1-(2-iodo-4-methylpyrimidin-5-yl)ethanone
SMILESCC(=O)c1cnc(I)nc1C
InChIInChI=1S/C7H7IN2O/c1-4-6(5(2)11)3-9-7(8)10-4/h3H,1-2H3
InChIKeyOPMXVXSPXBQFOK-UHFFFAOYSA-N
XLogP1.59
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.05
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-iodo-4-methylpyrimidine-5-carboxylate
CID 89308178
1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone
CID 62771539
1-[2-(cyclopropylamino)-4-methylpyrimidin-5-yl]ethanone
CID 71668637
1-[2-(4,4-dimethylcyclohexyl)-4-methylpyrimidin-5-yl]ethanone
CID 65389490
1-(4-methyl-2-pyridin-2-ylpyrimidin-5-yl)ethanone
CID 62771013
1-(4-methyl-2-thiophen-2-ylpyrimidin-5-yl)ethanone
CID 15314346
1-[4-methyl-2-(oxan-4-yl)pyrimidin-5-yl]ethanone
CID 65334515
1-[2-(2-methoxybutan-2-yl)-4-methylpyrimidin-5-yl]ethanone
CID 116778429
1-[4-methyl-2-(phenoxymethyl)pyrimidin-5-yl]ethanone
CID 62771886
1-[2-(4-bromo-2-methylphenyl)-4-methylpyrimidin-5-yl]ethanone
CID 103083927
1-[2-[(2,6-dichlorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanone
CID 62770130
1-[2-(1-ethoxybutyl)-4-methylpyrimidin-5-yl]ethanone
CID 116731021

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodo-4-methylpyrimidin-5-yl)ethanone?
The IUPAC name of 1-(2-iodo-4-methylpyrimidin-5-yl)ethanone (CID 133054602) is 1-(2-iodo-4-methylpyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(2-iodo-4-methylpyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(2-iodo-4-methylpyrimidin-5-yl)ethanone is CC(=O)c1cnc(I)nc1C.
What is the InChIKey of 1-(2-iodo-4-methylpyrimidin-5-yl)ethanone?
The InChIKey is OPMXVXSPXBQFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN2O/c1-4-6(5(2)11)3-9-7(8)10-4/h3H,1-2H3.
What are the key properties of 1-(2-iodo-4-methylpyrimidin-5-yl)ethanone?
1-(2-iodo-4-methylpyrimidin-5-yl)ethanone has a molecular weight of 262.05 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodo-4-methylpyrimidin-5-yl)ethanone is sourced from PubChem (CID 133054602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).