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

C10H11F3N2O4 — CID 103476108

IUPACethyl 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(COCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C10H11F3N2O4/c1-2-19-9(17)6-3-14-7(15-8(6)16)4-18-5-10(11,12)13/h3H,2,4-5H2,1H3,(H,14,15,16)
InChIKeyWGXYJURZQQUSFZ-UHFFFAOYSA-N
MW280.20 g/mol
LogP1.03
Rot. Bonds5

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

ethyl 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylate (PubChem CID 103476108) has the molecular formula C10H11F3N2O4 and a molecular weight of 280.20 g/mol. Its IUPAC name is ethyl 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylate
PubChem CID103476108
Molecular FormulaC10H11F3N2O4
Molecular Weight280.20 g/mol
Exact Mass280.07
IUPAC Nameethyl 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(COCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C10H11F3N2O4/c1-2-19-9(17)6-3-14-7(15-8(6)16)4-18-5-10(11,12)13/h3H,2,4-5H2,1H3,(H,14,15,16)
InChIKeyWGXYJURZQQUSFZ-UHFFFAOYSA-N
XLogP1.03
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-hydroxy-2-methylpyrimidine-5-carboxylate
CID 293750
Ethyl 2-ethyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 12363082
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-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen
CID 177176223
5-(Ethoxycarbonyl)-6-oxo-1,6-dihydropyrimidine-2-carboxylic
CID 129823866
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
2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 103150196
ethyl 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylate
CID 103150197

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylate (CID 103476108) is ethyl 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(COCC(F)(F)F)[nH]c1=O.
What is the InChIKey of ethyl 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylate?
The InChIKey is WGXYJURZQQUSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4/c1-2-19-9(17)6-3-14-7(15-8(6)16)4-18-5-10(11,12)13/h3H,2,4-5H2,1H3,(H,14,15,16).
What are the key properties of ethyl 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylate?
ethyl 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylate has a molecular weight of 280.20 g/mol, XLogP of 1.03, 5 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-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 103476108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).