ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate

C14H13F2N3O2S — CID 24794484

IUPACethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1c(F)cccc1F
InChIInChI=1S/C14H13F2N3O2S/c1-3-21-13(20)8-7-17-14(22-2)19-12(8)18-11-9(15)5-4-6-10(11)16/h4-7H,3H2,1-2H3,(H,17,18,19)
InChIKeyWYEBSZSGELTUHI-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.40
Rot. Bonds5

About ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 24794484) has the molecular formula C14H13F2N3O2S and a molecular weight of 325.34 g/mol. Its IUPAC name is ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID24794484
Molecular FormulaC14H13F2N3O2S
Molecular Weight325.34 g/mol
Exact Mass325.07
IUPAC Nameethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1c(F)cccc1F
InChIInChI=1S/C14H13F2N3O2S/c1-3-21-13(20)8-7-17-14(22-2)19-12(8)18-11-9(15)5-4-6-10(11)16/h4-7H,3H2,1-2H3,(H,17,18,19)
InChIKeyWYEBSZSGELTUHI-UHFFFAOYSA-N
XLogP3.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate (CID 24794484) is ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Nc1c(F)cccc1F.
What is the InChIKey of ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is WYEBSZSGELTUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O2S/c1-3-21-13(20)8-7-17-14(22-2)19-12(8)18-11-9(15)5-4-6-10(11)16/h4-7H,3H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 325.34 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,6-difluoroanilino)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 24794484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).