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

C13H10F3N3O3 — CID 2745941

IUPACethyl 6-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cn2)[nH]c1=O
InChIInChI=1S/C13H10F3N3O3/c1-2-22-12(21)8-6-18-10(19-11(8)20)9-4-3-7(5-17-9)13(14,15)16/h3-6H,2H2,1H3,(H,18,19,20)
InChIKeyUMHFFJYKUYLEQA-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.03
Rot. Bonds3

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

ethyl 6-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidine-5-carboxylate (PubChem CID 2745941) has the molecular formula C13H10F3N3O3 and a molecular weight of 313.24 g/mol. Its IUPAC name is ethyl 6-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidine-5-carboxylate
PubChem CID2745941
Molecular FormulaC13H10F3N3O3
Molecular Weight313.24 g/mol
Exact Mass313.07
IUPAC Nameethyl 6-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cn2)[nH]c1=O
InChIInChI=1S/C13H10F3N3O3/c1-2-22-12(21)8-6-18-10(19-11(8)20)9-4-3-7(5-17-9)13(14,15)16/h3-6H,2H2,1H3,(H,18,19,20)
InChIKeyUMHFFJYKUYLEQA-UHFFFAOYSA-N
XLogP2.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidine-5-carboxylate (CID 2745941) is ethyl 6-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cn2)[nH]c1=O.
What is the InChIKey of ethyl 6-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidine-5-carboxylate?
The InChIKey is UMHFFJYKUYLEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O3/c1-2-22-12(21)8-6-18-10(19-11(8)20)9-4-3-7(5-17-9)13(14,15)16/h3-6H,2H2,1H3,(H,18,19,20).
What are the key properties of ethyl 6-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidine-5-carboxylate?
ethyl 6-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidine-5-carboxylate has a molecular weight of 313.24 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2745941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).