1-iodo-5-methylpyrimidin-4-one

C5H5IN2O — CID 134437687

IUPAC1-iodo-5-methylpyrimidin-4-one
SMILESCc1cn(I)cnc1=O
InChIInChI=1S/C5H5IN2O/c1-4-2-8(6)3-7-5(4)9/h2-3H,1H3
InChIKeyFLOQYMNLDCNGCW-UHFFFAOYSA-N
MW236.01 g/mol
LogP0.75
Rot. Bonds

About 1-iodo-5-methylpyrimidin-4-one

1-iodo-5-methylpyrimidin-4-one (PubChem CID 134437687) has the molecular formula C5H5IN2O and a molecular weight of 236.01 g/mol. Its IUPAC name is 1-iodo-5-methylpyrimidin-4-one.

Molecular Properties

Compound Name1-iodo-5-methylpyrimidin-4-one
PubChem CID134437687
Molecular FormulaC5H5IN2O
Molecular Weight236.01 g/mol
Exact Mass235.94
IUPAC Name1-iodo-5-methylpyrimidin-4-one
SMILESCc1cn(I)cnc1=O
InChIInChI=1S/C5H5IN2O/c1-4-2-8(6)3-7-5(4)9/h2-3H,1H3
InChIKeyFLOQYMNLDCNGCW-UHFFFAOYSA-N
XLogP0.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.01
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-5-methylpyrimidin-4-one?
The IUPAC name of 1-iodo-5-methylpyrimidin-4-one (CID 134437687) is 1-iodo-5-methylpyrimidin-4-one.
What is the SMILES notation for 1-iodo-5-methylpyrimidin-4-one?
The canonical SMILES for 1-iodo-5-methylpyrimidin-4-one is Cc1cn(I)cnc1=O.
What is the InChIKey of 1-iodo-5-methylpyrimidin-4-one?
The InChIKey is FLOQYMNLDCNGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5IN2O/c1-4-2-8(6)3-7-5(4)9/h2-3H,1H3.
What are the key properties of 1-iodo-5-methylpyrimidin-4-one?
1-iodo-5-methylpyrimidin-4-one has a molecular weight of 236.01 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-5-methylpyrimidin-4-one is sourced from PubChem (CID 134437687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).