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

C17H16F3N3O5S — CID 16832425

IUPACethyl 6-methyl-2-oxo-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc(=O)[nH]c1C
InChIInChI=1S/C17H16F3N3O5S/c1-3-27-15(25)13-9(2)21-16(26)23-14(13)29-8-12(24)22-10-4-6-11(7-5-10)28-17(18,19)20/h4-7H,3,8H2,1-2H3,(H,22,24)(H,21,23,26)
InChIKeyRCGAPXKBAHNMQK-UHFFFAOYSA-N
MW431.39 g/mol
LogP2.88
Rot. Bonds7

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

ethyl 6-methyl-2-oxo-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate (PubChem CID 16832425) has the molecular formula C17H16F3N3O5S and a molecular weight of 431.39 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
PubChem CID16832425
Molecular FormulaC17H16F3N3O5S
Molecular Weight431.39 g/mol
Exact Mass431.08
IUPAC Nameethyl 6-methyl-2-oxo-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc(=O)[nH]c1C
InChIInChI=1S/C17H16F3N3O5S/c1-3-27-15(25)13-9(2)21-16(26)23-14(13)29-8-12(24)22-10-4-6-11(7-5-10)28-17(18,19)20/h4-7H,3,8H2,1-2H3,(H,22,24)(H,21,23,26)
InChIKeyRCGAPXKBAHNMQK-UHFFFAOYSA-N
XLogP2.88
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-oxo-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate (CID 16832425) is ethyl 6-methyl-2-oxo-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 6-methyl-2-oxo-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
The InChIKey is RCGAPXKBAHNMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O5S/c1-3-27-15(25)13-9(2)21-16(26)23-14(13)29-8-12(24)22-10-4-6-11(7-5-10)28-17(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-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-2-oxo-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate has a molecular weight of 431.39 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 16832425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).