[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(trifluoromethoxy)benzoate

C14H10F3N3O4 — CID 9441888

IUPAC[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(trifluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccc(OC(F)(F)F)cc1)Nc1ncccn1
InChIInChI=1S/C14H10F3N3O4/c15-14(16,17)24-10-4-2-9(3-5-10)12(22)23-8-11(21)20-13-18-6-1-7-19-13/h1-7H,8H2,(H,18,19,20,21)
InChIKeyOJAIHCLJJKTHEV-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.17
Rot. Bonds5

About [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(trifluoromethoxy)benzoate

[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(trifluoromethoxy)benzoate (PubChem CID 9441888) has the molecular formula C14H10F3N3O4 and a molecular weight of 341.25 g/mol. Its IUPAC name is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(trifluoromethoxy)benzoate
PubChem CID9441888
Molecular FormulaC14H10F3N3O4
Molecular Weight341.25 g/mol
Exact Mass341.06
IUPAC Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(trifluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccc(OC(F)(F)F)cc1)Nc1ncccn1
InChIInChI=1S/C14H10F3N3O4/c15-14(16,17)24-10-4-2-9(3-5-10)12(22)23-8-11(21)20-13-18-6-1-7-19-13/h1-7H,8H2,(H,18,19,20,21)
InChIKeyOJAIHCLJJKTHEV-UHFFFAOYSA-N
XLogP2.17
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(Pyrimidin-2-yloxy)benzaldehyde
CID 2763562
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 2,4-difluorobenzoate
CID 2418131
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate
CID 2410139
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethylbenzoate
CID 2560830
4-(Pyrimidin-2-yloxy)-benzoic acid
CID 2763568
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-methoxybenzoate
CID 7217878
[4-Oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-ethoxybenzoate
CID 7217884
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-butoxybenzoate
CID 7217891
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 2126346
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate
CID 2362295
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 4-phenoxybenzoate
CID 2560821
(2,3,4,5,6-Pentafluorophenyl) 2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoate
CID 57013625

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(trifluoromethoxy)benzoate (CID 9441888) is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(trifluoromethoxy)benzoate is O=C(COC(=O)c1ccc(OC(F)(F)F)cc1)Nc1ncccn1.
What is the InChIKey of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is OJAIHCLJJKTHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O4/c15-14(16,17)24-10-4-2-9(3-5-10)12(22)23-8-11(21)20-13-18-6-1-7-19-13/h1-7H,8H2,(H,18,19,20,21).
What are the key properties of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(trifluoromethoxy)benzoate?
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 341.25 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 9441888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).