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

C15H13F3N2O3 — CID 137309293

IUPACethyl 6-oxo-2-phenyl-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)[nH]c(=O)c1CC(F)(F)F
InChIInChI=1S/C15H13F3N2O3/c1-2-23-14(22)11-10(8-15(16,17)18)13(21)20-12(19-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,19,20,21)
InChIKeyPAUWKUOAUQVHSB-UHFFFAOYSA-N
MW326.27 g/mol
LogP2.72
Rot. Bonds4

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

ethyl 6-oxo-2-phenyl-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxylate (PubChem CID 137309293) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is ethyl 6-oxo-2-phenyl-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2-phenyl-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxylate
PubChem CID137309293
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Nameethyl 6-oxo-2-phenyl-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2)[nH]c(=O)c1CC(F)(F)F
InChIInChI=1S/C15H13F3N2O3/c1-2-23-14(22)11-10(8-15(16,17)18)13(21)20-12(19-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,19,20,21)
InChIKeyPAUWKUOAUQVHSB-UHFFFAOYSA-N
XLogP2.72
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 5-hydroxy-6-oxo-2-phenyl-3,6-dihydropyrimidine-4-carboxylate
CID 135483599
2-(4-(Trifluoromethyl)phenyl)-5,6-dihydro-3H-pyrano[3,4-D]pyrimidin-4(8H)-one
CID 135741861
2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741891
Methyl 2-(4-fluorophenyl)-5,6-dihydroxypyrimidine-4-carboxylate
CID 136098690
6-(Methoxymethyl)-2-phenyl-4-pyrimidinol
CID 135472891
6-(Methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-ol
CID 135418995
Ethyl 5-fluoro-1,6-dihydro-6-oxo-2-phenyl-4-pyrimidinecarboxylate
CID 135744231
Ethyl (4-hydroxy-6-methyl-2-phenylpyrimidin-5-yl)acetate
CID 135449514
Ethyl 4-hydroxy-2-(4'-trifluoromethylphenyl)pyrimidine-5-carboxylate
CID 12535815
5-ethyl-2-(4-(trifluoromethyl)phenyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 53321350
Ethyl 4-methyl-2-phenyl-6-thioxo-1,6-dihydro-5-pyrimidinecarboxylate
CID 13016357
2-phenyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137179303

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2-phenyl-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-oxo-2-phenyl-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxylate (CID 137309293) is ethyl 6-oxo-2-phenyl-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2-phenyl-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-oxo-2-phenyl-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2ccccc2)[nH]c(=O)c1CC(F)(F)F.
What is the InChIKey of ethyl 6-oxo-2-phenyl-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxylate?
The InChIKey is PAUWKUOAUQVHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-2-23-14(22)11-10(8-15(16,17)18)13(21)20-12(19-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,19,20,21).
What are the key properties of ethyl 6-oxo-2-phenyl-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxylate?
ethyl 6-oxo-2-phenyl-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxylate has a molecular weight of 326.27 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2-phenyl-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 137309293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).