4-(chloromethyl)-5-fluoro-1H-pyrimidin-6-one

C5H4ClFN2O — CID 135424250

IUPAC4-(chloromethyl)-5-fluoro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(CCl)c1F
InChIInChI=1S/C5H4ClFN2O/c6-1-3-4(7)5(10)9-2-8-3/h2H,1H2,(H,8,9,10)
InChIKeyDTBULDITISMNHN-UHFFFAOYSA-N
MW162.55 g/mol
LogP0.65
Rot. Bonds1

About 4-(chloromethyl)-5-fluoro-1H-pyrimidin-6-one

4-(chloromethyl)-5-fluoro-1H-pyrimidin-6-one (PubChem CID 135424250) has the molecular formula C5H4ClFN2O and a molecular weight of 162.55 g/mol. Its IUPAC name is 4-(chloromethyl)-5-fluoro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-5-fluoro-1H-pyrimidin-6-one
PubChem CID135424250
Molecular FormulaC5H4ClFN2O
Molecular Weight162.55 g/mol
Exact Mass162.00
IUPAC Name4-(chloromethyl)-5-fluoro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(CCl)c1F
InChIInChI=1S/C5H4ClFN2O/c6-1-3-4(7)5(10)9-2-8-3/h2H,1H2,(H,8,9,10)
InChIKeyDTBULDITISMNHN-UHFFFAOYSA-N
XLogP0.65
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.55
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-fluoro-1H-pyrimidin-6-one?
The IUPAC name of 4-(chloromethyl)-5-fluoro-1H-pyrimidin-6-one (CID 135424250) is 4-(chloromethyl)-5-fluoro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(chloromethyl)-5-fluoro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(chloromethyl)-5-fluoro-1H-pyrimidin-6-one is O=c1[nH]cnc(CCl)c1F.
What is the InChIKey of 4-(chloromethyl)-5-fluoro-1H-pyrimidin-6-one?
The InChIKey is DTBULDITISMNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClFN2O/c6-1-3-4(7)5(10)9-2-8-3/h2H,1H2,(H,8,9,10).
What are the key properties of 4-(chloromethyl)-5-fluoro-1H-pyrimidin-6-one?
4-(chloromethyl)-5-fluoro-1H-pyrimidin-6-one has a molecular weight of 162.55 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-fluoro-1H-pyrimidin-6-one is sourced from PubChem (CID 135424250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).