ethyl 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylate

C13H9F3N2O3 — CID 59777580

IUPACethyl 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc(F)c(F)c(F)c2)[nH]c1=O
InChIInChI=1S/C13H9F3N2O3/c1-2-21-13(20)7-5-17-11(18-12(7)19)6-3-8(14)10(16)9(15)4-6/h3-5H,2H2,1H3,(H,17,18,19)
InChIKeyVJAJUZZHCRUIGU-UHFFFAOYSA-N
MW298.22 g/mol
LogP2.03
Rot. Bonds3

About ethyl 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylate

ethyl 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylate (PubChem CID 59777580) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is ethyl 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylate
PubChem CID59777580
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Nameethyl 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc(F)c(F)c(F)c2)[nH]c1=O
InChIInChI=1S/C13H9F3N2O3/c1-2-21-13(20)7-5-17-11(18-12(7)19)6-3-8(14)10(16)9(15)4-6/h3-5H,2H2,1H3,(H,17,18,19)
InChIKeyVJAJUZZHCRUIGU-UHFFFAOYSA-N
XLogP2.03
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylate (CID 59777580) is ethyl 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cc(F)c(F)c(F)c2)[nH]c1=O.
What is the InChIKey of ethyl 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylate?
The InChIKey is VJAJUZZHCRUIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3/c1-2-21-13(20)7-5-17-11(18-12(7)19)6-3-8(14)10(16)9(15)4-6/h3-5H,2H2,1H3,(H,17,18,19).
What are the key properties of ethyl 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylate?
ethyl 6-oxo-2-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylate has a molecular weight of 298.22 g/mol, XLogP of 2.03, 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-(3,4,5-trifluorophenyl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 59777580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).