[6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate

C14H17FN2O5 — CID 169034515

IUPAC[6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C14H17FN2O5/c1-9(2)13(20)22-7-5-3-4-6-11(18)17-8-10(15)12(19)16-14(17)21/h8H,1,3-7H2,2H3,(H,16,19,21)
InChIKeyJMJCEXOSIGHVKB-UHFFFAOYSA-N
MW312.30 g/mol
LogP1.00
Rot. Bonds7

About [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate

[6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate (PubChem CID 169034515) has the molecular formula C14H17FN2O5 and a molecular weight of 312.30 g/mol. Its IUPAC name is [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
PubChem CID169034515
Molecular FormulaC14H17FN2O5
Molecular Weight312.30 g/mol
Exact Mass312.11
IUPAC Name[6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C14H17FN2O5/c1-9(2)13(20)22-7-5-3-4-6-11(18)17-8-10(15)12(19)16-14(17)21/h8H,1,3-7H2,2H3,(H,16,19,21)
InChIKeyJMJCEXOSIGHVKB-UHFFFAOYSA-N
XLogP1.00
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[6-(3-ethyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
CID 166946412
6-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)hexyl 2-methylprop-2-enoate
CID 169034471
6-[2,4-dioxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrimidin-1-yl]hexyl 2-methylprop-2-enoate
CID 170124950
[6-(2-ethylsulfanyl-4-oxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
CID 169034606
[6-(3-ethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
CID 169034558
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
6-(2,4-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate
CID 170124459
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
1-(3-amino-3-hydroxypropanoyl)-5-fluoropyrimidine-2,4-dione
CID 58503450
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527

Frequently Asked Questions

What is the IUPAC name of [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
The IUPAC name of [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate (CID 169034515) is [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCC(=O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
The InChIKey is JMJCEXOSIGHVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O5/c1-9(2)13(20)22-7-5-3-4-6-11(18)17-8-10(15)12(19)16-14(17)21/h8H,1,3-7H2,2H3,(H,16,19,21).
What are the key properties of [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate?
[6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate has a molecular weight of 312.30 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 169034515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).