hexyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate

C12H17FN2O4 — CID 3075296

IUPAChexyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate
SMILESCCCCCCOC(=O)Cn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H17FN2O4/c1-2-3-4-5-6-19-10(16)8-15-7-9(13)11(17)14-12(15)18/h7H,2-6,8H2,1H3,(H,14,17,18)
InChIKeyFECFDPKUXBDRDY-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.80
Rot. Bonds7

About hexyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate

hexyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 3075296) has the molecular formula C12H17FN2O4 and a molecular weight of 272.28 g/mol. Its IUPAC name is hexyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Namehexyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate
PubChem CID3075296
Molecular FormulaC12H17FN2O4
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Namehexyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate
SMILESCCCCCCOC(=O)Cn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H17FN2O4/c1-2-3-4-5-6-19-10(16)8-15-7-9(13)11(17)14-12(15)18/h7H,2-6,8H2,1H3,(H,14,17,18)
InChIKeyFECFDPKUXBDRDY-UHFFFAOYSA-N
XLogP0.80
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetate
CID 746586
1(2H)-pyrimidineacetic acid, 5-fluoro-3,4-dihydro-2,4-dioxo-, methyl ester
CID 637881
1(2H)-Pyrimidineacetic acid, 3,4-dihydro-2,4-dioxo-5-fluoro-, pentyl ester
CID 3075295
ethyl 2-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)acetate
CID 14118332
Methyl 2-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]acetate
CID 12370692
5Fluorouracil1carboxylicacidhexylester
CID 9881583
Ethyl 2-[acetyl(methyl)amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate
CID 13255658
2-[2-(5-Fluoro-2,4-dioxopyrimidin-1-yl)ethoxy]ethyl acetate
CID 14738442
12-[(5-Fluoro-2,4-dioxopyrimidin-1-yl)methoxy]dodecyl acetate
CID 60132788
Ethyl 2-acetamido-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate
CID 70600246
2-Methylpropyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate
CID 121459595
(5-Fluoro-2,4-dioxopyrimidin-1-yl)methyl 2-(methylamino)acetate
CID 129181776

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of hexyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate (CID 3075296) is hexyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for hexyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for hexyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate is CCCCCCOC(=O)Cn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of hexyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is FECFDPKUXBDRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4/c1-2-3-4-5-6-19-10(16)8-15-7-9(13)11(17)14-12(15)18/h7H,2-6,8H2,1H3,(H,14,17,18).
What are the key properties of hexyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate?
hexyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 272.28 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 3075296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).