5-fluoro-2-spiro[1,3-dioxole-2,4'-bicyclo[4.1.0]heptane]-1'-ylpyrimidine

C13H13FN2O2 — CID 168870625

IUPAC5-fluoro-2-spiro[1,3-dioxole-2,4'-bicyclo[4.1.0]heptane]-1'-ylpyrimidine
SMILESFc1cnc(C23CCC4(CC2C3)OC=CO4)nc1
InChIInChI=1S/C13H13FN2O2/c14-10-7-15-11(16-8-10)12-1-2-13(6-9(12)5-12)17-3-4-18-13/h3-4,7-9H,1-2,5-6H2
InChIKeyYPKXRAKLYRVONS-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.27
Rot. Bonds1

About 5-fluoro-2-spiro[1,3-dioxole-2,4'-bicyclo[4.1.0]heptane]-1'-ylpyrimidine

5-fluoro-2-spiro[1,3-dioxole-2,4'-bicyclo[4.1.0]heptane]-1'-ylpyrimidine (PubChem CID 168870625) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 5-fluoro-2-spiro[1,3-dioxole-2,4'-bicyclo[4.1.0]heptane]-1'-ylpyrimidine.

Molecular Properties

Compound Name5-fluoro-2-spiro[1,3-dioxole-2,4'-bicyclo[4.1.0]heptane]-1'-ylpyrimidine
PubChem CID168870625
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name5-fluoro-2-spiro[1,3-dioxole-2,4'-bicyclo[4.1.0]heptane]-1'-ylpyrimidine
SMILESFc1cnc(C23CCC4(CC2C3)OC=CO4)nc1
InChIInChI=1S/C13H13FN2O2/c14-10-7-15-11(16-8-10)12-1-2-13(6-9(12)5-12)17-3-4-18-13/h3-4,7-9H,1-2,5-6H2
InChIKeyYPKXRAKLYRVONS-UHFFFAOYSA-N
XLogP2.27
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-spiro[1,3-dioxole-2,4'-bicyclo[4.1.0]heptane]-1'-ylpyrimidine?
The IUPAC name of 5-fluoro-2-spiro[1,3-dioxole-2,4'-bicyclo[4.1.0]heptane]-1'-ylpyrimidine (CID 168870625) is 5-fluoro-2-spiro[1,3-dioxole-2,4'-bicyclo[4.1.0]heptane]-1'-ylpyrimidine.
What is the SMILES notation for 5-fluoro-2-spiro[1,3-dioxole-2,4'-bicyclo[4.1.0]heptane]-1'-ylpyrimidine?
The canonical SMILES for 5-fluoro-2-spiro[1,3-dioxole-2,4'-bicyclo[4.1.0]heptane]-1'-ylpyrimidine is Fc1cnc(C23CCC4(CC2C3)OC=CO4)nc1.
What is the InChIKey of 5-fluoro-2-spiro[1,3-dioxole-2,4'-bicyclo[4.1.0]heptane]-1'-ylpyrimidine?
The InChIKey is YPKXRAKLYRVONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c14-10-7-15-11(16-8-10)12-1-2-13(6-9(12)5-12)17-3-4-18-13/h3-4,7-9H,1-2,5-6H2.
What are the key properties of 5-fluoro-2-spiro[1,3-dioxole-2,4'-bicyclo[4.1.0]heptane]-1'-ylpyrimidine?
5-fluoro-2-spiro[1,3-dioxole-2,4'-bicyclo[4.1.0]heptane]-1'-ylpyrimidine has a molecular weight of 248.26 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-spiro[1,3-dioxole-2,4'-bicyclo[4.1.0]heptane]-1'-ylpyrimidine is sourced from PubChem (CID 168870625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).