ethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylate

C15H12F4N2O4 — CID 155595128

IUPACethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncn(-c2ccc(F)cc2OCC(F)(F)F)c1=O
InChIInChI=1S/C15H12F4N2O4/c1-2-24-14(23)10-6-20-8-21(13(10)22)11-4-3-9(16)5-12(11)25-7-15(17,18)19/h3-6,8H,2,7H2,1H3
InChIKeyQHRUHHCZYYJTNJ-UHFFFAOYSA-N
MW360.26 g/mol
LogP2.49
Rot. Bonds5

About ethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylate

ethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylate (PubChem CID 155595128) has the molecular formula C15H12F4N2O4 and a molecular weight of 360.26 g/mol. Its IUPAC name is ethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylate
PubChem CID155595128
Molecular FormulaC15H12F4N2O4
Molecular Weight360.26 g/mol
Exact Mass360.07
IUPAC Nameethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncn(-c2ccc(F)cc2OCC(F)(F)F)c1=O
InChIInChI=1S/C15H12F4N2O4/c1-2-24-14(23)10-6-20-8-21(13(10)22)11-4-3-9(16)5-12(11)25-7-15(17,18)19/h3-6,8H,2,7H2,1H3
InChIKeyQHRUHHCZYYJTNJ-UHFFFAOYSA-N
XLogP2.49
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylic acid
CID 155595166
ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate
CID 118647237
N-(1-tert-butylpyrazol-3-yl)-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide
CID 163405216
1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxamide
CID 163405294
ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate
CID 142411152
ethyl 1-(4-fluoro-2-methylphenyl)-5-methylpyrazole-4-carboxylate
CID 55258068
1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[4-(2-hydroxy-2-methylpropyl)phenyl]-2-oxopyridine-3-carboxamide
CID 163405143
ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate
CID 15070037
N-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-3-yl]-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide
CID 163405285
N-[1-[[(1R)-2,2-difluorocyclopropyl]methyl]pyrazol-3-yl]-1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxopyridine-3-carboxamide
CID 175789533
ethyl 1-[4-[(3-chlorophenyl)methoxy]-3-(tetrazol-1-yl)phenyl]-6-oxopyrimidine-5-carboxylate
CID 175113855
ethyl 7-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate
CID 169224642

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylate (CID 155595128) is ethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylate is CCOC(=O)c1cncn(-c2ccc(F)cc2OCC(F)(F)F)c1=O.
What is the InChIKey of ethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylate?
The InChIKey is QHRUHHCZYYJTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2O4/c1-2-24-14(23)10-6-20-8-21(13(10)22)11-4-3-9(16)5-12(11)25-7-15(17,18)19/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylate?
ethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylate has a molecular weight of 360.26 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 155595128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).