ethyl 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carboxylate

C11H12F4N2O4 — CID 103476107

IUPACethyl 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(COCC(F)(F)C(F)F)[nH]c1=O
InChIInChI=1S/C11H12F4N2O4/c1-2-21-9(19)6-3-16-7(17-8(6)18)4-20-5-11(14,15)10(12)13/h3,10H,2,4-5H2,1H3,(H,16,17,18)
InChIKeyWCBSIIHNTJBURV-UHFFFAOYSA-N
MW312.22 g/mol
LogP1.36
Rot. Bonds7

About ethyl 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carboxylate

ethyl 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carboxylate (PubChem CID 103476107) has the molecular formula C11H12F4N2O4 and a molecular weight of 312.22 g/mol. Its IUPAC name is ethyl 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carboxylate
PubChem CID103476107
Molecular FormulaC11H12F4N2O4
Molecular Weight312.22 g/mol
Exact Mass312.07
IUPAC Nameethyl 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(COCC(F)(F)C(F)F)[nH]c1=O
InChIInChI=1S/C11H12F4N2O4/c1-2-21-9(19)6-3-16-7(17-8(6)18)4-20-5-11(14,15)10(12)13/h3,10H,2,4-5H2,1H3,(H,16,17,18)
InChIKeyWCBSIIHNTJBURV-UHFFFAOYSA-N
XLogP1.36
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
ethyl 6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carboxylate
CID 103150197
6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylic acid
CID 103476106
ethyl 6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylate
CID 103476108

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carboxylate (CID 103476107) is ethyl 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(COCC(F)(F)C(F)F)[nH]c1=O.
What is the InChIKey of ethyl 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carboxylate?
The InChIKey is WCBSIIHNTJBURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O4/c1-2-21-9(19)6-3-16-7(17-8(6)18)4-20-5-11(14,15)10(12)13/h3,10H,2,4-5H2,1H3,(H,16,17,18).
What are the key properties of ethyl 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carboxylate?
ethyl 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carboxylate has a molecular weight of 312.22 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 103476107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).