2-fluoro-1,4-dihydropyrimidine-5-carbonitrile

C5H4FN3 — CID 173391283

IUPAC2-fluoro-1,4-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=CNC(F)=NC1
InChIInChI=1S/C5H4FN3/c6-5-8-2-4(1-7)3-9-5/h2H,3H2,(H,8,9)
InChIKeyVBGFQLWYLLWHFC-UHFFFAOYSA-N
MW125.11 g/mol
LogP0.32
Rot. Bonds

About 2-fluoro-1,4-dihydropyrimidine-5-carbonitrile

2-fluoro-1,4-dihydropyrimidine-5-carbonitrile (PubChem CID 173391283) has the molecular formula C5H4FN3 and a molecular weight of 125.11 g/mol. Its IUPAC name is 2-fluoro-1,4-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-fluoro-1,4-dihydropyrimidine-5-carbonitrile
PubChem CID173391283
Molecular FormulaC5H4FN3
Molecular Weight125.11 g/mol
Exact Mass125.04
IUPAC Name2-fluoro-1,4-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=CNC(F)=NC1
InChIInChI=1S/C5H4FN3/c6-5-8-2-4(1-7)3-9-5/h2H,3H2,(H,8,9)
InChIKeyVBGFQLWYLLWHFC-UHFFFAOYSA-N
XLogP0.32
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.11
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,4-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-fluoro-1,4-dihydropyrimidine-5-carbonitrile (CID 173391283) is 2-fluoro-1,4-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-fluoro-1,4-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-fluoro-1,4-dihydropyrimidine-5-carbonitrile is N#CC1=CNC(F)=NC1.
What is the InChIKey of 2-fluoro-1,4-dihydropyrimidine-5-carbonitrile?
The InChIKey is VBGFQLWYLLWHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4FN3/c6-5-8-2-4(1-7)3-9-5/h2H,3H2,(H,8,9).
What are the key properties of 2-fluoro-1,4-dihydropyrimidine-5-carbonitrile?
2-fluoro-1,4-dihydropyrimidine-5-carbonitrile has a molecular weight of 125.11 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,4-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 173391283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).