ethyl 2-methylsulfanyl-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate

C15H13F3N2O3S — CID 142332105

IUPACethyl 2-methylsulfanyl-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(Cc2cc(F)c(F)c(F)c2)c(SC)nc1=O
InChIInChI=1S/C15H13F3N2O3S/c1-3-23-14(22)9-7-20(15(24-2)19-13(9)21)6-8-4-10(16)12(18)11(17)5-8/h4-5,7H,3,6H2,1-2H3
InChIKeyXCNBBCFEUOMBAG-UHFFFAOYSA-N
MW358.34 g/mol
LogP2.61
Rot. Bonds5

About ethyl 2-methylsulfanyl-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate (PubChem CID 142332105) has the molecular formula C15H13F3N2O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate
PubChem CID142332105
Molecular FormulaC15H13F3N2O3S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC Nameethyl 2-methylsulfanyl-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(Cc2cc(F)c(F)c(F)c2)c(SC)nc1=O
InChIInChI=1S/C15H13F3N2O3S/c1-3-23-14(22)9-7-20(15(24-2)19-13(9)21)6-8-4-10(16)12(18)11(17)5-8/h4-5,7H,3,6H2,1-2H3
InChIKeyXCNBBCFEUOMBAG-UHFFFAOYSA-N
XLogP2.61
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 2-methylsulfanyl-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate (CID 142332105) is ethyl 2-methylsulfanyl-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate is CCOC(=O)c1cn(Cc2cc(F)c(F)c(F)c2)c(SC)nc1=O.
What is the InChIKey of ethyl 2-methylsulfanyl-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate?
The InChIKey is XCNBBCFEUOMBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3S/c1-3-23-14(22)9-7-20(15(24-2)19-13(9)21)6-8-4-10(16)12(18)11(17)5-8/h4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 2-methylsulfanyl-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate has a molecular weight of 358.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 142332105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).