ethyl 3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylate

C17H17FN2O5 — CID 162488526

IUPACethyl 3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(CC2COC2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H17FN2O5/c1-2-25-16(22)14-8-19(7-11-9-24-10-11)17(23)20(15(14)21)13-5-3-12(18)4-6-13/h3-6,8,11H,2,7,9-10H2,1H3
InChIKeyYWYHTCYHNFFCJT-UHFFFAOYSA-N
MW348.33 g/mol
LogP0.96
Rot. Bonds5

About ethyl 3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylate

ethyl 3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylate (PubChem CID 162488526) has the molecular formula C17H17FN2O5 and a molecular weight of 348.33 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylate
PubChem CID162488526
Molecular FormulaC17H17FN2O5
Molecular Weight348.33 g/mol
Exact Mass348.11
IUPAC Nameethyl 3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(CC2COC2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H17FN2O5/c1-2-25-16(22)14-8-19(7-11-9-24-10-11)17(23)20(15(14)21)13-5-3-12(18)4-6-13/h3-6,8,11H,2,7,9-10H2,1H3
InChIKeyYWYHTCYHNFFCJT-UHFFFAOYSA-N
XLogP0.96
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylate (CID 162488526) is ethyl 3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylate is CCOC(=O)c1cn(CC2COC2)c(=O)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylate?
The InChIKey is YWYHTCYHNFFCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O5/c1-2-25-16(22)14-8-19(7-11-9-24-10-11)17(23)20(15(14)21)13-5-3-12(18)4-6-13/h3-6,8,11H,2,7,9-10H2,1H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylate?
ethyl 3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylate has a molecular weight of 348.33 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-1-(oxetan-3-ylmethyl)-2,4-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 162488526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).