ethyl 2-oxo-6-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C15H12F6N2O3S — CID 143534678

IUPACethyl 2-oxo-6-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1c1ccccc1SC(F)(F)F
InChIInChI=1S/C15H12F6N2O3S/c1-2-26-12(24)9-10(22-13(25)23-11(9)14(16,17)18)7-5-3-4-6-8(7)27-15(19,20)21/h3-6,10H,2H2,1H3,(H2,22,23,25)
InChIKeyHWHZSVQXEJDCQX-UHFFFAOYSA-N
MW414.33 g/mol
LogP4.03
Rot. Bonds4

About ethyl 2-oxo-6-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-oxo-6-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 143534678) has the molecular formula C15H12F6N2O3S and a molecular weight of 414.33 g/mol. Its IUPAC name is ethyl 2-oxo-6-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID143534678
Molecular FormulaC15H12F6N2O3S
Molecular Weight414.33 g/mol
Exact Mass414.05
IUPAC Nameethyl 2-oxo-6-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1c1ccccc1SC(F)(F)F
InChIInChI=1S/C15H12F6N2O3S/c1-2-26-12(24)9-10(22-13(25)23-11(9)14(16,17)18)7-5-3-4-6-8(7)27-15(19,20)21/h3-6,10H,2H2,1H3,(H2,22,23,25)
InChIKeyHWHZSVQXEJDCQX-UHFFFAOYSA-N
XLogP4.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-oxo-6-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-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

Related Compounds

Ethyl 1,4-dihydro-2-hydroxy-6-methyl-4-phenyl-5-pyrimidinecarboxylate
CID 220272
Methyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 296188
Ethyl 4-(4-fluorophenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-5-pyrimidinecarboxylate
CID 650029
Stk364061
CID 2847047
Propan-2-yl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2830439
2-Methoxyethyl 4-(3-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3090946
Butyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2847907
Methyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3123384
hexyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855062
Butan-2-yl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855639
ethyl 6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2998068
2-(Ethylsulfanyl)ethyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3091644

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-6-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 143534678) is ethyl 2-oxo-6-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C(F)(F)F)NC(=O)NC1c1ccccc1SC(F)(F)F.
What is the InChIKey of ethyl 2-oxo-6-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HWHZSVQXEJDCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N2O3S/c1-2-26-12(24)9-10(22-13(25)23-11(9)14(16,17)18)7-5-3-4-6-8(7)27-15(19,20)21/h3-6,10H,2H2,1H3,(H2,22,23,25).
What are the key properties of ethyl 2-oxo-6-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-6-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 414.33 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 143534678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).