11-(5-fluoro-2,4-dioxopyrimidin-1-yl)undecyl 2-methylpropanoate

C19H31FN2O4 — CID 169034310

IUPAC11-(5-fluoro-2,4-dioxopyrimidin-1-yl)undecyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCCCCCCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C19H31FN2O4/c1-15(2)18(24)26-13-11-9-7-5-3-4-6-8-10-12-22-14-16(20)17(23)21-19(22)25/h14-15H,3-13H2,1-2H3,(H,21,23,25)
InChIKeyWTNNCKRLDIRYEG-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.39
Rot. Bonds13

About 11-(5-fluoro-2,4-dioxopyrimidin-1-yl)undecyl 2-methylpropanoate

11-(5-fluoro-2,4-dioxopyrimidin-1-yl)undecyl 2-methylpropanoate (PubChem CID 169034310) has the molecular formula C19H31FN2O4 and a molecular weight of 370.47 g/mol. Its IUPAC name is 11-(5-fluoro-2,4-dioxopyrimidin-1-yl)undecyl 2-methylpropanoate.

Molecular Properties

Compound Name11-(5-fluoro-2,4-dioxopyrimidin-1-yl)undecyl 2-methylpropanoate
PubChem CID169034310
Molecular FormulaC19H31FN2O4
Molecular Weight370.47 g/mol
Exact Mass370.23
IUPAC Name11-(5-fluoro-2,4-dioxopyrimidin-1-yl)undecyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCCCCCCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C19H31FN2O4/c1-15(2)18(24)26-13-11-9-7-5-3-4-6-8-10-12-22-14-16(20)17(23)21-19(22)25/h14-15H,3-13H2,1-2H3,(H,21,23,25)
InChIKeyWTNNCKRLDIRYEG-UHFFFAOYSA-N
XLogP3.39
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.39
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

Methyl 9-(5-fluoro-2,4-dioxopyrimidin-1-yl)-9-oxononanoate
CID 11493362
Ethyl 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-propylpentanoate
CID 13041415
12-[(5-Fluoro-2,4-dioxopyrimidin-1-yl)methoxy]dodecyl acetate
CID 60132788
1-[(5-Fluoro-2,4-dioxopyrimidin-1-yl)methoxy]dodecyl acetate
CID 141609425
6-(5-Fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate
CID 166946428
6-(3-Ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate
CID 169034316
6-(5-Fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate
CID 169034321
6-(3-Ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate
CID 169034358
6-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)hexyl 2-methylprop-2-enoate
CID 169034471
6-(5-Fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate
CID 169034475
[8-(5-Fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylprop-2-enoate
CID 169034517
11-(5-Fluoro-2,4-dioxopyrimidin-1-yl)undecyl 2-methylprop-2-enoate
CID 169034525

Frequently Asked Questions

What is the IUPAC name of 11-(5-fluoro-2,4-dioxopyrimidin-1-yl)undecyl 2-methylpropanoate?
The IUPAC name of 11-(5-fluoro-2,4-dioxopyrimidin-1-yl)undecyl 2-methylpropanoate (CID 169034310) is 11-(5-fluoro-2,4-dioxopyrimidin-1-yl)undecyl 2-methylpropanoate.
What is the SMILES notation for 11-(5-fluoro-2,4-dioxopyrimidin-1-yl)undecyl 2-methylpropanoate?
The canonical SMILES for 11-(5-fluoro-2,4-dioxopyrimidin-1-yl)undecyl 2-methylpropanoate is CC(C)C(=O)OCCCCCCCCCCCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 11-(5-fluoro-2,4-dioxopyrimidin-1-yl)undecyl 2-methylpropanoate?
The InChIKey is WTNNCKRLDIRYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN2O4/c1-15(2)18(24)26-13-11-9-7-5-3-4-6-8-10-12-22-14-16(20)17(23)21-19(22)25/h14-15H,3-13H2,1-2H3,(H,21,23,25).
What are the key properties of 11-(5-fluoro-2,4-dioxopyrimidin-1-yl)undecyl 2-methylpropanoate?
11-(5-fluoro-2,4-dioxopyrimidin-1-yl)undecyl 2-methylpropanoate has a molecular weight of 370.47 g/mol, XLogP of 3.39, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(5-fluoro-2,4-dioxopyrimidin-1-yl)undecyl 2-methylpropanoate is sourced from PubChem (CID 169034310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).