[3-[(5-fluoro-6-oxo-1H-pyrimidin-2-yl)oxymethyl]phenyl] cyanate

C12H8FN3O3 — CID 118312279

IUPAC[3-[(5-fluoro-6-oxo-1H-pyrimidin-2-yl)oxymethyl]phenyl] cyanate
SMILESN#COc1cccc(COc2ncc(F)c(=O)[nH]2)c1
InChIInChI=1S/C12H8FN3O3/c13-10-5-15-12(16-11(10)17)18-6-8-2-1-3-9(4-8)19-7-14/h1-5H,6H2,(H,15,16,17)
InChIKeyHIXBGHMQBVOKMM-UHFFFAOYSA-N
MW261.21 g/mol
LogP1.35
Rot. Bonds4

About [3-[(5-fluoro-6-oxo-1H-pyrimidin-2-yl)oxymethyl]phenyl] cyanate

[3-[(5-fluoro-6-oxo-1H-pyrimidin-2-yl)oxymethyl]phenyl] cyanate (PubChem CID 118312279) has the molecular formula C12H8FN3O3 and a molecular weight of 261.21 g/mol. Its IUPAC name is [3-[(5-fluoro-6-oxo-1H-pyrimidin-2-yl)oxymethyl]phenyl] cyanate.

Molecular Properties

Compound Name[3-[(5-fluoro-6-oxo-1H-pyrimidin-2-yl)oxymethyl]phenyl] cyanate
PubChem CID118312279
Molecular FormulaC12H8FN3O3
Molecular Weight261.21 g/mol
Exact Mass261.05
IUPAC Name[3-[(5-fluoro-6-oxo-1H-pyrimidin-2-yl)oxymethyl]phenyl] cyanate
SMILESN#COc1cccc(COc2ncc(F)c(=O)[nH]2)c1
InChIInChI=1S/C12H8FN3O3/c13-10-5-15-12(16-11(10)17)18-6-8-2-1-3-9(4-8)19-7-14/h1-5H,6H2,(H,15,16,17)
InChIKeyHIXBGHMQBVOKMM-UHFFFAOYSA-N
XLogP1.35
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(5-fluoro-6-oxo-1H-pyrimidin-2-yl)oxymethyl]phenyl] cyanate?
The IUPAC name of [3-[(5-fluoro-6-oxo-1H-pyrimidin-2-yl)oxymethyl]phenyl] cyanate (CID 118312279) is [3-[(5-fluoro-6-oxo-1H-pyrimidin-2-yl)oxymethyl]phenyl] cyanate.
What is the SMILES notation for [3-[(5-fluoro-6-oxo-1H-pyrimidin-2-yl)oxymethyl]phenyl] cyanate?
The canonical SMILES for [3-[(5-fluoro-6-oxo-1H-pyrimidin-2-yl)oxymethyl]phenyl] cyanate is N#COc1cccc(COc2ncc(F)c(=O)[nH]2)c1.
What is the InChIKey of [3-[(5-fluoro-6-oxo-1H-pyrimidin-2-yl)oxymethyl]phenyl] cyanate?
The InChIKey is HIXBGHMQBVOKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O3/c13-10-5-15-12(16-11(10)17)18-6-8-2-1-3-9(4-8)19-7-14/h1-5H,6H2,(H,15,16,17).
What are the key properties of [3-[(5-fluoro-6-oxo-1H-pyrimidin-2-yl)oxymethyl]phenyl] cyanate?
[3-[(5-fluoro-6-oxo-1H-pyrimidin-2-yl)oxymethyl]phenyl] cyanate has a molecular weight of 261.21 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-fluoro-6-oxo-1H-pyrimidin-2-yl)oxymethyl]phenyl] cyanate is sourced from PubChem (CID 118312279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).