ethyl 5-fluoropyrimidine-4-carboxylate

C7H7FN2O2 — CID 67977426

IUPACethyl 5-fluoropyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncncc1F
InChIInChI=1S/C7H7FN2O2/c1-2-12-7(11)6-5(8)3-9-4-10-6/h3-4H,2H2,1H3
InChIKeyOLBPBFLDZGXBLH-UHFFFAOYSA-N
MW170.14 g/mol
LogP0.79
Rot. Bonds2

About ethyl 5-fluoropyrimidine-4-carboxylate

ethyl 5-fluoropyrimidine-4-carboxylate (PubChem CID 67977426) has the molecular formula C7H7FN2O2 and a molecular weight of 170.14 g/mol. Its IUPAC name is ethyl 5-fluoropyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoropyrimidine-4-carboxylate
PubChem CID67977426
Molecular FormulaC7H7FN2O2
Molecular Weight170.14 g/mol
Exact Mass170.05
IUPAC Nameethyl 5-fluoropyrimidine-4-carboxylate
SMILESCCOC(=O)c1ncncc1F
InChIInChI=1S/C7H7FN2O2/c1-2-12-7(11)6-5(8)3-9-4-10-6/h3-4H,2H2,1H3
InChIKeyOLBPBFLDZGXBLH-UHFFFAOYSA-N
XLogP0.79
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoropyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-fluoropyrimidine-4-carboxylate (CID 67977426) is ethyl 5-fluoropyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-fluoropyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-fluoropyrimidine-4-carboxylate is CCOC(=O)c1ncncc1F.
What is the InChIKey of ethyl 5-fluoropyrimidine-4-carboxylate?
The InChIKey is OLBPBFLDZGXBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FN2O2/c1-2-12-7(11)6-5(8)3-9-4-10-6/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-fluoropyrimidine-4-carboxylate?
ethyl 5-fluoropyrimidine-4-carboxylate has a molecular weight of 170.14 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoropyrimidine-4-carboxylate is sourced from PubChem (CID 67977426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).