ethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate

C17H16F3N3O4S — CID 7185989

IUPACethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc(=O)[nH]c1C
InChIInChI=1S/C17H16F3N3O4S/c1-3-27-15(25)13-9(2)21-16(26)23-14(13)28-8-12(24)22-11-7-5-4-6-10(11)17(18,19)20/h4-7H,3,8H2,1-2H3,(H,22,24)(H,21,23,26)
InChIKeyFANZVGZMPDICJS-UHFFFAOYSA-N
MW415.39 g/mol
LogP3.00
Rot. Bonds6

About ethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate

ethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate (PubChem CID 7185989) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
PubChem CID7185989
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC Nameethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc(=O)[nH]c1C
InChIInChI=1S/C17H16F3N3O4S/c1-3-27-15(25)13-9(2)21-16(26)23-14(13)28-8-12(24)22-11-7-5-4-6-10(11)17(18,19)20/h4-7H,3,8H2,1-2H3,(H,22,24)(H,21,23,26)
InChIKeyFANZVGZMPDICJS-UHFFFAOYSA-N
XLogP3.00
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 121054168
methyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839354
methyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 39968870
2-(3-ethyl-8-methylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3207972
ethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate
CID 121054178
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7250950
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24630975
ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 121054172
2-[(5-ethyl-6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 135500217
ethyl 2-[4-amino-5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]acetate
CID 39757622
ethyl 7-methyl-4-oxo-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,8-naphthyridine-3-carboxylate
CID 16804712
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9458380

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate (CID 7185989) is ethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
The InChIKey is FANZVGZMPDICJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4S/c1-3-27-15(25)13-9(2)21-16(26)23-14(13)28-8-12(24)22-11-7-5-4-6-10(11)17(18,19)20/h4-7H,3,8H2,1-2H3,(H,22,24)(H,21,23,26).
What are the key properties of ethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate has a molecular weight of 415.39 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7185989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).