ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate

C14H19FN2O6 — CID 11142091

IUPACethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate
SMILESCCCCCC(=O)OCn1c(=O)c(F)cn(C(=O)OCC)c1=O
InChIInChI=1S/C14H19FN2O6/c1-3-5-6-7-11(18)23-9-17-12(19)10(15)8-16(13(17)20)14(21)22-4-2/h8H,3-7,9H2,1-2H3
InChIKeyDBPHGTJEMFATQO-UHFFFAOYSA-N
MW330.31 g/mol
LogP1.23
Rot. Bonds7

About ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate

ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate (PubChem CID 11142091) has the molecular formula C14H19FN2O6 and a molecular weight of 330.31 g/mol. Its IUPAC name is ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate
PubChem CID11142091
Molecular FormulaC14H19FN2O6
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Nameethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate
SMILESCCCCCC(=O)OCn1c(=O)c(F)cn(C(=O)OCC)c1=O
InChIInChI=1S/C14H19FN2O6/c1-3-5-6-7-11(18)23-9-17-12(19)10(15)8-16(13(17)20)14(21)22-4-2/h8H,3-7,9H2,1-2H3
InChIKeyDBPHGTJEMFATQO-UHFFFAOYSA-N
XLogP1.23
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate
CID 13014288
ethyl hexanoate;gallane
CID 174708288
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate
CID 13014276
ethyl hexanoate;gadolinium
CID 174444534
ethyl undecanoate
CID 12327
ethyl hexanoate;mercury
CID 174624991
ethyl hexanoate;tungsten
CID 175314088
ethyl tetradecanoate
CID 89052756
ethyl hexanoate;titanium
CID 87406037
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl hexanoate;nickel(2+)
CID 162067155

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate?
The IUPAC name of ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate (CID 11142091) is ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate?
The canonical SMILES for ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate is CCCCCC(=O)OCn1c(=O)c(F)cn(C(=O)OCC)c1=O.
What is the InChIKey of ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate?
The InChIKey is DBPHGTJEMFATQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O6/c1-3-5-6-7-11(18)23-9-17-12(19)10(15)8-16(13(17)20)14(21)22-4-2/h8H,3-7,9H2,1-2H3.
What are the key properties of ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate?
ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate has a molecular weight of 330.31 g/mol, XLogP of 1.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 11142091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).