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

C9H9F3N2O3 — CID 62022072

IUPACethyl 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC(F)(F)F)[nH]c1=O
InChIInChI=1S/C9H9F3N2O3/c1-2-17-8(16)5-4-13-6(14-7(5)15)3-9(10,11)12/h4H,2-3H2,1H3,(H,13,14,15)
InChIKeyWVKBSLXBZFOWDD-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.05
Rot. Bonds3

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

ethyl 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylate (PubChem CID 62022072) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is ethyl 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylate
PubChem CID62022072
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Nameethyl 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC(F)(F)F)[nH]c1=O
InChIInChI=1S/C9H9F3N2O3/c1-2-17-8(16)5-4-13-6(14-7(5)15)3-9(10,11)12/h4H,2-3H2,1H3,(H,13,14,15)
InChIKeyWVKBSLXBZFOWDD-UHFFFAOYSA-N
XLogP1.05
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.05
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-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylate (CID 62022072) is ethyl 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CC(F)(F)F)[nH]c1=O.
What is the InChIKey of ethyl 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylate?
The InChIKey is WVKBSLXBZFOWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c1-2-17-8(16)5-4-13-6(14-7(5)15)3-9(10,11)12/h4H,2-3H2,1H3,(H,13,14,15).
What are the key properties of ethyl 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylate?
ethyl 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylate has a molecular weight of 250.18 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 62022072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).