ethyl 6-chloro-5-fluoro-2-methylpyrimidine-4-carboxylate

C8H8ClFN2O2 — CID 19018470

IUPACethyl 6-chloro-5-fluoro-2-methylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C)nc(Cl)c1F
InChIInChI=1S/C8H8ClFN2O2/c1-3-14-8(13)6-5(10)7(9)12-4(2)11-6/h3H2,1-2H3
InChIKeyNTJMAVFMAACDEJ-UHFFFAOYSA-N
MW218.61 g/mol
LogP1.75
Rot. Bonds2

About ethyl 6-chloro-5-fluoro-2-methylpyrimidine-4-carboxylate

ethyl 6-chloro-5-fluoro-2-methylpyrimidine-4-carboxylate (PubChem CID 19018470) has the molecular formula C8H8ClFN2O2 and a molecular weight of 218.61 g/mol. Its IUPAC name is ethyl 6-chloro-5-fluoro-2-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-fluoro-2-methylpyrimidine-4-carboxylate
PubChem CID19018470
Molecular FormulaC8H8ClFN2O2
Molecular Weight218.61 g/mol
Exact Mass218.03
IUPAC Nameethyl 6-chloro-5-fluoro-2-methylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C)nc(Cl)c1F
InChIInChI=1S/C8H8ClFN2O2/c1-3-14-8(13)6-5(10)7(9)12-4(2)11-6/h3H2,1-2H3
InChIKeyNTJMAVFMAACDEJ-UHFFFAOYSA-N
XLogP1.75
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.61
LogP ≤ 51.75
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-fluoro-2-methylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-chloro-5-fluoro-2-methylpyrimidine-4-carboxylate (CID 19018470) is ethyl 6-chloro-5-fluoro-2-methylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-fluoro-2-methylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-fluoro-2-methylpyrimidine-4-carboxylate is CCOC(=O)c1nc(C)nc(Cl)c1F.
What is the InChIKey of ethyl 6-chloro-5-fluoro-2-methylpyrimidine-4-carboxylate?
The InChIKey is NTJMAVFMAACDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFN2O2/c1-3-14-8(13)6-5(10)7(9)12-4(2)11-6/h3H2,1-2H3.
What are the key properties of ethyl 6-chloro-5-fluoro-2-methylpyrimidine-4-carboxylate?
ethyl 6-chloro-5-fluoro-2-methylpyrimidine-4-carboxylate has a molecular weight of 218.61 g/mol, XLogP of 1.75, 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-fluoro-2-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 19018470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).