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

C14H13F3N2O3 — CID 91071103

IUPACethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C(F)(F)F)=NC(=O)NC1c1ccccc1
InChIInChI=1S/C14H13F3N2O3/c1-2-22-12(20)9-10(8-6-4-3-5-7-8)18-13(21)19-11(9)14(15,16)17/h3-7,9-10H,2H2,1H3,(H,18,21)
InChIKeyFPIUXANBQWPIBJ-UHFFFAOYSA-N
MW314.26 g/mol
LogP2.63
Rot. Bonds3

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

ethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91071103) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is ethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91071103
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Nameethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C(F)(F)F)=NC(=O)NC1c1ccccc1
InChIInChI=1S/C14H13F3N2O3/c1-2-22-12(20)9-10(8-6-4-3-5-7-8)18-13(21)19-11(9)14(15,16)17/h3-7,9-10H,2H2,1H3,(H,18,21)
InChIKeyFPIUXANBQWPIBJ-UHFFFAOYSA-N
XLogP2.63
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
ethyl 4-(chloromethyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921060
ethyl 6-(3-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91360958
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
ethyl 6-(2-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91210558
ethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91540393
ethyl (4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7065854
ethyl 3,5-dioxo-7-phenyl-2,6,7,8-tetrahydroimidazo[1,5-c]pyrimidine-8-carboxylate
CID 138402950
ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
CID 1491329
ethyl (5S,6S)-2-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135896471
ethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91459388

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91071103) is ethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(C(F)(F)F)=NC(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FPIUXANBQWPIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-2-22-12(20)9-10(8-6-4-3-5-7-8)18-13(21)19-11(9)14(15,16)17/h3-7,9-10H,2H2,1H3,(H,18,21).
What are the key properties of ethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 314.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91071103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).