ethyl 6-chloro-5-fluoropyrimidine-4-carboxylate

C7H6ClFN2O2 — CID 126751868

IUPACethyl 6-chloro-5-fluoropyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncnc(Cl)c1F
InChIInChI=1S/C7H6ClFN2O2/c1-2-13-7(12)5-4(9)6(8)11-3-10-5/h3H,2H2,1H3
InChIKeyNBGFARDUXWHUFY-UHFFFAOYSA-N
MW204.59 g/mol
LogP1.45
Rot. Bonds2

About ethyl 6-chloro-5-fluoropyrimidine-4-carboxylate

ethyl 6-chloro-5-fluoropyrimidine-4-carboxylate (PubChem CID 126751868) has the molecular formula C7H6ClFN2O2 and a molecular weight of 204.59 g/mol. Its IUPAC name is ethyl 6-chloro-5-fluoropyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-fluoropyrimidine-4-carboxylate
PubChem CID126751868
Molecular FormulaC7H6ClFN2O2
Molecular Weight204.59 g/mol
Exact Mass204.01
IUPAC Nameethyl 6-chloro-5-fluoropyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncnc(Cl)c1F
InChIInChI=1S/C7H6ClFN2O2/c1-2-13-7(12)5-4(9)6(8)11-3-10-5/h3H,2H2,1H3
InChIKeyNBGFARDUXWHUFY-UHFFFAOYSA-N
XLogP1.45
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.59
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-5-fluoropyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-chloro-5-fluoropyrimidine-4-carboxylate (CID 126751868) is ethyl 6-chloro-5-fluoropyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-fluoropyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-fluoropyrimidine-4-carboxylate is CCOC(=O)c1ncnc(Cl)c1F.
What is the InChIKey of ethyl 6-chloro-5-fluoropyrimidine-4-carboxylate?
The InChIKey is NBGFARDUXWHUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClFN2O2/c1-2-13-7(12)5-4(9)6(8)11-3-10-5/h3H,2H2,1H3.
What are the key properties of ethyl 6-chloro-5-fluoropyrimidine-4-carboxylate?
ethyl 6-chloro-5-fluoropyrimidine-4-carboxylate has a molecular weight of 204.59 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5-fluoropyrimidine-4-carboxylate is sourced from PubChem (CID 126751868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).