ethyl 6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate

C14H11F3N2O3 — CID 12535812

IUPACethyl 6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C14H11F3N2O3/c1-2-22-13(21)10-7-18-11(19-12(10)20)8-4-3-5-9(6-8)14(15,16)17/h3-7H,2H2,1H3,(H,18,19,20)
InChIKeyCFQXIHFCXPHIBJ-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.63
Rot. Bonds3

About ethyl 6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate

ethyl 6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate (PubChem CID 12535812) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is ethyl 6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate
PubChem CID12535812
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Nameethyl 6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C14H11F3N2O3/c1-2-22-13(21)10-7-18-11(19-12(10)20)8-4-3-5-9(6-8)14(15,16)17/h3-7H,2H2,1H3,(H,18,19,20)
InChIKeyCFQXIHFCXPHIBJ-UHFFFAOYSA-N
XLogP2.63
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.63
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-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate (CID 12535812) is ethyl 6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O.
What is the InChIKey of ethyl 6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate?
The InChIKey is CFQXIHFCXPHIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c1-2-22-13(21)10-7-18-11(19-12(10)20)8-4-3-5-9(6-8)14(15,16)17/h3-7H,2H2,1H3,(H,18,19,20).
What are the key properties of ethyl 6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate?
ethyl 6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate has a molecular weight of 312.25 g/mol, XLogP of 2.63, 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-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 12535812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).