ethyl 4-(4-fluorophenoxy)-2-methylsulfanylpyrimidine-5-carboxylate

C14H13FN2O3S — CID 5135397

IUPACethyl 4-(4-fluorophenoxy)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Oc1ccc(F)cc1
InChIInChI=1S/C14H13FN2O3S/c1-3-19-13(18)11-8-16-14(21-2)17-12(11)20-10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3
InChIKeyPGAPPZMWEGWIPE-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.31
Rot. Bonds5

About ethyl 4-(4-fluorophenoxy)-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(4-fluorophenoxy)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 5135397) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenoxy)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenoxy)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID5135397
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Nameethyl 4-(4-fluorophenoxy)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Oc1ccc(F)cc1
InChIInChI=1S/C14H13FN2O3S/c1-3-19-13(18)11-8-16-14(21-2)17-12(11)20-10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3
InChIKeyPGAPPZMWEGWIPE-UHFFFAOYSA-N
XLogP3.31
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-phenoxy-2-(trifluoromethyl)-5-pyrimidinecarboxylate
CID 2745540
Ethyl 4-phenoxy-2-phenyl-5-pyrimidinecarboxylate
CID 1474625
Ethyl 4-(4-methylphenoxy)-2-phenyl-5-pyrimidinecarboxylate
CID 1474628
Ethyl 4-phenoxy-6-(propan-2-ylamino)pyrimidine-5-carboxylate
CID 44429355
4-Phenoxypyrimidine-5-carboxamide
CID 67321266
2-Phenoxypyrimidine-5-carboxylic acid
CID 68555610
Phenyl pyrimidine-5-carboxylate
CID 84819289
Ethyl 4-(2-fluorophenoxy)-2-methylsulfanylpyrimidine-5-carboxylate
CID 295919
Ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
CID 1474616
4-(2-Fluorophenoxy)-2-(methylsulfanyl)pyrimidine
CID 11837163
4-(2-Fluorophenoxy)-2-phenylpyrimidine-5-carboxylic acid
CID 11855341
Ethyl 4-(4-fluorophenoxy)pyrimidine-5-carboxylate
CID 20728202

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenoxy)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenoxy)-2-methylsulfanylpyrimidine-5-carboxylate (CID 5135397) is ethyl 4-(4-fluorophenoxy)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenoxy)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenoxy)-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Oc1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenoxy)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is PGAPPZMWEGWIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-3-19-13(18)11-8-16-14(21-2)17-12(11)20-10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-fluorophenoxy)-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(4-fluorophenoxy)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenoxy)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 5135397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).