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

C4H4BrFN2 — CID 173404853

IUPAC5-bromo-2-fluoro-1,4-dihydropyrimidine
SMILESFC1=NCC(Br)=CN1
InChIInChI=1S/C4H4BrFN2/c5-3-1-7-4(6)8-2-3/h1H,2H2,(H,7,8)
InChIKeyOJTUTGXZHHXDFP-UHFFFAOYSA-N
MW178.99 g/mol
LogP1.15
Rot. Bonds

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

5-bromo-2-fluoro-1,4-dihydropyrimidine (PubChem CID 173404853) has the molecular formula C4H4BrFN2 and a molecular weight of 178.99 g/mol. Its IUPAC name is 5-bromo-2-fluoro-1,4-dihydropyrimidine.

Molecular Properties

Compound Name5-bromo-2-fluoro-1,4-dihydropyrimidine
PubChem CID173404853
Molecular FormulaC4H4BrFN2
Molecular Weight178.99 g/mol
Exact Mass177.95
IUPAC Name5-bromo-2-fluoro-1,4-dihydropyrimidine
SMILESFC1=NCC(Br)=CN1
InChIInChI=1S/C4H4BrFN2/c5-3-1-7-4(6)8-2-3/h1H,2H2,(H,7,8)
InChIKeyOJTUTGXZHHXDFP-UHFFFAOYSA-N
XLogP1.15
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.99
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-bromo-2-fluoro-1,4-dihydropyrimidine?
The IUPAC name of 5-bromo-2-fluoro-1,4-dihydropyrimidine (CID 173404853) is 5-bromo-2-fluoro-1,4-dihydropyrimidine.
What is the SMILES notation for 5-bromo-2-fluoro-1,4-dihydropyrimidine?
The canonical SMILES for 5-bromo-2-fluoro-1,4-dihydropyrimidine is FC1=NCC(Br)=CN1.
What is the InChIKey of 5-bromo-2-fluoro-1,4-dihydropyrimidine?
The InChIKey is OJTUTGXZHHXDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrFN2/c5-3-1-7-4(6)8-2-3/h1H,2H2,(H,7,8).
What are the key properties of 5-bromo-2-fluoro-1,4-dihydropyrimidine?
5-bromo-2-fluoro-1,4-dihydropyrimidine has a molecular weight of 178.99 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-1,4-dihydropyrimidine is sourced from PubChem (CID 173404853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).