ethyl 6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate

C8H7F3N2O3 — CID 5063336

IUPACethyl 6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H7F3N2O3/c1-2-16-6(15)4-3-12-7(8(9,10)11)13-5(4)14/h3H,2H2,1H3,(H,12,13,14)
InChIKeyQTKCIBZWYLMGRS-UHFFFAOYSA-N
MW236.15 g/mol
LogP0.97
Rot. Bonds2

About ethyl 6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate

ethyl 6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate (PubChem CID 5063336) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is ethyl 6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
PubChem CID5063336
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Nameethyl 6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H7F3N2O3/c1-2-16-6(15)4-3-12-7(8(9,10)11)13-5(4)14/h3H,2H2,1H3,(H,12,13,14)
InChIKeyQTKCIBZWYLMGRS-UHFFFAOYSA-N
XLogP0.97
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate (CID 5063336) is ethyl 6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of ethyl 6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate?
The InChIKey is QTKCIBZWYLMGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c1-2-16-6(15)4-3-12-7(8(9,10)11)13-5(4)14/h3H,2H2,1H3,(H,12,13,14).
What are the key properties of ethyl 6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate?
ethyl 6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate has a molecular weight of 236.15 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 5063336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).