[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate

C14H11F2N3O4 — CID 2410139

IUPAC[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate
SMILESO=C(COC(=O)c1cccc(OC(F)F)c1)Nc1ncccn1
InChIInChI=1S/C14H11F2N3O4/c15-13(16)23-10-4-1-3-9(7-10)12(21)22-8-11(20)19-14-17-5-2-6-18-14/h1-7,13H,8H2,(H,17,18,19,20)
InChIKeyMOYWEHPATFZVCW-UHFFFAOYSA-N
MW323.26 g/mol
LogP1.87
Rot. Bonds6

About [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate

[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate (PubChem CID 2410139) has the molecular formula C14H11F2N3O4 and a molecular weight of 323.26 g/mol. Its IUPAC name is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate
PubChem CID2410139
Molecular FormulaC14H11F2N3O4
Molecular Weight323.26 g/mol
Exact Mass323.07
IUPAC Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate
SMILESO=C(COC(=O)c1cccc(OC(F)F)c1)Nc1ncccn1
InChIInChI=1S/C14H11F2N3O4/c15-13(16)23-10-4-1-3-9(7-10)12(21)22-8-11(20)19-14-17-5-2-6-18-14/h1-7,13H,8H2,(H,17,18,19,20)
InChIKeyMOYWEHPATFZVCW-UHFFFAOYSA-N
XLogP1.87
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(Pyrimidin-2-yloxy)benzaldehyde
CID 2763336
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 2,4-difluorobenzoate
CID 2418131
[2-[(4-Methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2099678
3-(difluoromethoxy)-N-(4-methylpyrimidin-2-yl)benzamide
CID 2354531
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethylbenzoate
CID 2560830
2-Oxo-2-[(pyrimidin-2-yl)amino]ethyl 4-(trifluoromethoxy)benzoate
CID 9441888
Ethyl 2-(2-ethoxybenzamido)-3,3,3-trifluoro-2-(pyrimidin-2-ylamino)propanoate
CID 657812
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 2126346
3-(Pyrimidin-2-yloxy)benzoic acid
CID 2763560
2-(2-methylphenoxy)-N-(pyrimidin-2-yl)acetamide
CID 848704
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 3,5-dimethoxybenzoate
CID 2362295
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 4-phenoxybenzoate
CID 2560821

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate?
The IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate (CID 2410139) is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate?
The canonical SMILES for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate is O=C(COC(=O)c1cccc(OC(F)F)c1)Nc1ncccn1.
What is the InChIKey of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate?
The InChIKey is MOYWEHPATFZVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O4/c15-13(16)23-10-4-1-3-9(7-10)12(21)22-8-11(20)19-14-17-5-2-6-18-14/h1-7,13H,8H2,(H,17,18,19,20).
What are the key properties of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate?
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate has a molecular weight of 323.26 g/mol, XLogP of 1.87, 6 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] 3-(difluoromethoxy)benzoate is sourced from PubChem (CID 2410139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).