ethyl 2,5,6-trifluoropyrimidine-4-carboxylate

C7H5F3N2O2 — CID 66988579

IUPACethyl 2,5,6-trifluoropyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(F)nc(F)c1F
InChIInChI=1S/C7H5F3N2O2/c1-2-14-6(13)4-3(8)5(9)12-7(10)11-4/h2H2,1H3
InChIKeyZYFRYKRDLTVPCY-UHFFFAOYSA-N
MW206.12 g/mol
LogP1.07
Rot. Bonds2

About ethyl 2,5,6-trifluoropyrimidine-4-carboxylate

ethyl 2,5,6-trifluoropyrimidine-4-carboxylate (PubChem CID 66988579) has the molecular formula C7H5F3N2O2 and a molecular weight of 206.12 g/mol. Its IUPAC name is ethyl 2,5,6-trifluoropyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,5,6-trifluoropyrimidine-4-carboxylate
PubChem CID66988579
Molecular FormulaC7H5F3N2O2
Molecular Weight206.12 g/mol
Exact Mass206.03
IUPAC Nameethyl 2,5,6-trifluoropyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(F)nc(F)c1F
InChIInChI=1S/C7H5F3N2O2/c1-2-14-6(13)4-3(8)5(9)12-7(10)11-4/h2H2,1H3
InChIKeyZYFRYKRDLTVPCY-UHFFFAOYSA-N
XLogP1.07
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.12
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5,6-trifluoropyrimidine-4-carboxylate?
The IUPAC name of ethyl 2,5,6-trifluoropyrimidine-4-carboxylate (CID 66988579) is ethyl 2,5,6-trifluoropyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2,5,6-trifluoropyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2,5,6-trifluoropyrimidine-4-carboxylate is CCOC(=O)c1nc(F)nc(F)c1F.
What is the InChIKey of ethyl 2,5,6-trifluoropyrimidine-4-carboxylate?
The InChIKey is ZYFRYKRDLTVPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O2/c1-2-14-6(13)4-3(8)5(9)12-7(10)11-4/h2H2,1H3.
What are the key properties of ethyl 2,5,6-trifluoropyrimidine-4-carboxylate?
ethyl 2,5,6-trifluoropyrimidine-4-carboxylate has a molecular weight of 206.12 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5,6-trifluoropyrimidine-4-carboxylate is sourced from PubChem (CID 66988579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).