ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate

C16H15F2N3O4S — CID 78458287

IUPACethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=O)N=C1SCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H15F2N3O4S/c1-3-25-15(23)13-8(2)19-16(24)21-14(13)26-7-12(22)20-11-5-4-9(17)6-10(11)18/h4-6,13H,3,7H2,1-2H3,(H,20,22)
InChIKeyGRNGWYXNZYLBAP-UHFFFAOYSA-N
MW383.38 g/mol
LogP2.81
Rot. Bonds5

About ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate

ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate (PubChem CID 78458287) has the molecular formula C16H15F2N3O4S and a molecular weight of 383.38 g/mol. Its IUPAC name is ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
PubChem CID78458287
Molecular FormulaC16H15F2N3O4S
Molecular Weight383.38 g/mol
Exact Mass383.08
IUPAC Nameethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=O)N=C1SCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H15F2N3O4S/c1-3-25-15(23)13-8(2)19-16(24)21-14(13)26-7-12(22)20-11-5-4-9(17)6-10(11)18/h4-6,13H,3,7H2,1-2H3,(H,20,22)
InChIKeyGRNGWYXNZYLBAP-UHFFFAOYSA-N
XLogP2.81
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate (CID 78458287) is ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate is CCOC(=O)C1C(C)=NC(=O)N=C1SCC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate?
The InChIKey is GRNGWYXNZYLBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O4S/c1-3-25-15(23)13-8(2)19-16(24)21-14(13)26-7-12(22)20-11-5-4-9(17)6-10(11)18/h4-6,13H,3,7H2,1-2H3,(H,20,22).
What are the key properties of ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate?
ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate has a molecular weight of 383.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate is sourced from PubChem (CID 78458287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).