6-iodo-1H-pyrimidin-2-one

C4H3IN2O — CID 18970330

IUPAC6-iodo-1H-pyrimidin-2-one
SMILESO=c1nccc(I)[nH]1
InChIInChI=1S/C4H3IN2O/c5-3-1-2-6-4(8)7-3/h1-2H,(H,6,7,8)
InChIKeyAYMCPPFMMNEQDF-UHFFFAOYSA-N
MW221.99 g/mol
LogP0.37
Rot. Bonds

About 6-iodo-1H-pyrimidin-2-one

6-iodo-1H-pyrimidin-2-one (PubChem CID 18970330) has the molecular formula C4H3IN2O and a molecular weight of 221.99 g/mol. Its IUPAC name is 6-iodo-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-iodo-1H-pyrimidin-2-one
PubChem CID18970330
Molecular FormulaC4H3IN2O
Molecular Weight221.99 g/mol
Exact Mass221.93
IUPAC Name6-iodo-1H-pyrimidin-2-one
SMILESO=c1nccc(I)[nH]1
InChIInChI=1S/C4H3IN2O/c5-3-1-2-6-4(8)7-3/h1-2H,(H,6,7,8)
InChIKeyAYMCPPFMMNEQDF-UHFFFAOYSA-N
XLogP0.37
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.99
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-1H-pyrimidin-2-one?
The IUPAC name of 6-iodo-1H-pyrimidin-2-one (CID 18970330) is 6-iodo-1H-pyrimidin-2-one.
What is the SMILES notation for 6-iodo-1H-pyrimidin-2-one?
The canonical SMILES for 6-iodo-1H-pyrimidin-2-one is O=c1nccc(I)[nH]1.
What is the InChIKey of 6-iodo-1H-pyrimidin-2-one?
The InChIKey is AYMCPPFMMNEQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3IN2O/c5-3-1-2-6-4(8)7-3/h1-2H,(H,6,7,8).
What are the key properties of 6-iodo-1H-pyrimidin-2-one?
6-iodo-1H-pyrimidin-2-one has a molecular weight of 221.99 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-1H-pyrimidin-2-one is sourced from PubChem (CID 18970330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).