ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate

C16H17FN2O4 — CID 805490

IUPACethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate
SMILESCCOC(=O)CCn1cc(F)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C16H17FN2O4/c1-2-23-14(20)8-9-18-11-13(17)15(21)19(16(18)22)10-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3
InChIKeyRTOWMEWUCFRDLR-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.15
Rot. Bonds6

About ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate

ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate (PubChem CID 805490) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate
PubChem CID805490
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Nameethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate
SMILESCCOC(=O)CCn1cc(F)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C16H17FN2O4/c1-2-23-14(20)8-9-18-11-13(17)15(21)19(16(18)22)10-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3
InChIKeyRTOWMEWUCFRDLR-UHFFFAOYSA-N
XLogP1.15
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-benzyl-2-oxo-4-phenylimidazole-1-carboxylate
CID 10426272
ethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate
CID 155674084
3-benzyl-5-methyl-1-(2-phenoxyethyl)pyrimidine-2,4-dione
CID 5302093
ethane;ethyl 3-(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)propanoate
CID 143008403
methyl 12-[5-fluoro-3-(12-methoxy-12-oxododecyl)-2,4-dioxopyrimidin-1-yl]dodecanoate
CID 11664031
ethyl 2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]acetate
CID 18415006
ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate
CID 121307903
ethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate
CID 121307585
ethyl 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate
CID 71606958
ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate
CID 11142091
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate?
The IUPAC name of ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate (CID 805490) is ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate?
The canonical SMILES for ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate is CCOC(=O)CCn1cc(F)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate?
The InChIKey is RTOWMEWUCFRDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-2-23-14(20)8-9-18-11-13(17)15(21)19(16(18)22)10-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3.
What are the key properties of ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate?
ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate has a molecular weight of 320.32 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 805490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).