ethyl 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylate

C11H13F3N2O4 — CID 103150197

IUPACethyl 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CCOCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C11H13F3N2O4/c1-2-20-10(18)7-5-15-8(16-9(7)17)3-4-19-6-11(12,13)14/h5H,2-4,6H2,1H3,(H,15,16,17)
InChIKeyPXRUKERVQDRZJN-UHFFFAOYSA-N
MW294.23 g/mol
LogP1.07
Rot. Bonds6

About ethyl 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylate

ethyl 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylate (PubChem CID 103150197) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is ethyl 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylate
PubChem CID103150197
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Nameethyl 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CCOCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C11H13F3N2O4/c1-2-20-10(18)7-5-15-8(16-9(7)17)3-4-19-6-11(12,13)14/h5H,2-4,6H2,1H3,(H,15,16,17)
InChIKeyPXRUKERVQDRZJN-UHFFFAOYSA-N
XLogP1.07
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-hydroxy-2-methylpyrimidine-5-carboxylate
CID 293750
Ethyl 2-(tert-butyl)-4-hydroxypyrimidine-5-carboxylate
CID 2304284
Ethyl 2-ethyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 12363082
Ethyl 2-Cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 24903910
Ethyl 4-hydroxy-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 5063336
ethyl 2-(fluoromethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 53765173
Ethyl 2-(1,1-Difluoroethyl)-4-hydroxypyrimidine-5-carboxylate
CID 162422182
ethyl 2-[cyclopropyl(difluoro)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 170718284
ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen
CID 177176223
ethyl 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylate
CID 62022072
ethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate
CID 79965019
6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylic acid
CID 103150195

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylate (CID 103150197) is ethyl 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CCOCC(F)(F)F)[nH]c1=O.
What is the InChIKey of ethyl 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylate?
The InChIKey is PXRUKERVQDRZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c1-2-20-10(18)7-5-15-8(16-9(7)17)3-4-19-6-11(12,13)14/h5H,2-4,6H2,1H3,(H,15,16,17).
What are the key properties of ethyl 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylate?
ethyl 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylate has a molecular weight of 294.23 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 103150197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).