5-fluoro-6-isocyanato-1H-pyrimidin-2-one;hydrate

C5H4FN3O3 — CID 174459409

IUPAC5-fluoro-6-isocyanato-1H-pyrimidin-2-one;hydrate
SMILESO.O=C=Nc1[nH]c(=O)ncc1F
InChIInChI=1S/C5H2FN3O2.H2O/c6-3-1-7-5(11)9-4(3)8-2-10;/h1H,(H,7,9,11);1H2
InChIKeyUPVQSUZENFCIOE-UHFFFAOYSA-N
MW173.10 g/mol
LogP-0.95
Rot. Bonds1

About 5-fluoro-6-isocyanato-1H-pyrimidin-2-one;hydrate

5-fluoro-6-isocyanato-1H-pyrimidin-2-one;hydrate (PubChem CID 174459409) has the molecular formula C5H4FN3O3 and a molecular weight of 173.10 g/mol. Its IUPAC name is 5-fluoro-6-isocyanato-1H-pyrimidin-2-one;hydrate.

Molecular Properties

Compound Name5-fluoro-6-isocyanato-1H-pyrimidin-2-one;hydrate
PubChem CID174459409
Molecular FormulaC5H4FN3O3
Molecular Weight173.10 g/mol
Exact Mass173.02
IUPAC Name5-fluoro-6-isocyanato-1H-pyrimidin-2-one;hydrate
SMILESO.O=C=Nc1[nH]c(=O)ncc1F
InChIInChI=1S/C5H2FN3O2.H2O/c6-3-1-7-5(11)9-4(3)8-2-10;/h1H,(H,7,9,11);1H2
InChIKeyUPVQSUZENFCIOE-UHFFFAOYSA-N
XLogP-0.95
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.10
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-isocyanato-1H-pyrimidin-2-one;hydrate?
The IUPAC name of 5-fluoro-6-isocyanato-1H-pyrimidin-2-one;hydrate (CID 174459409) is 5-fluoro-6-isocyanato-1H-pyrimidin-2-one;hydrate.
What is the SMILES notation for 5-fluoro-6-isocyanato-1H-pyrimidin-2-one;hydrate?
The canonical SMILES for 5-fluoro-6-isocyanato-1H-pyrimidin-2-one;hydrate is O.O=C=Nc1[nH]c(=O)ncc1F.
What is the InChIKey of 5-fluoro-6-isocyanato-1H-pyrimidin-2-one;hydrate?
The InChIKey is UPVQSUZENFCIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2FN3O2.H2O/c6-3-1-7-5(11)9-4(3)8-2-10;/h1H,(H,7,9,11);1H2.
What are the key properties of 5-fluoro-6-isocyanato-1H-pyrimidin-2-one;hydrate?
5-fluoro-6-isocyanato-1H-pyrimidin-2-one;hydrate has a molecular weight of 173.10 g/mol, XLogP of -0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-isocyanato-1H-pyrimidin-2-one;hydrate is sourced from PubChem (CID 174459409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).