(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexadecanoate

C21H35FN2O4 — CID 13014289

IUPAC(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C21H35FN2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)28-17-24-16-18(22)20(26)23-21(24)27/h16H,2-15,17H2,1H3,(H,23,26,27)
InChIKeyCAWURMNOVXYRAG-UHFFFAOYSA-N
MW398.52 g/mol
LogP4.66
Rot. Bonds16

About (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexadecanoate

(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexadecanoate (PubChem CID 13014289) has the molecular formula C21H35FN2O4 and a molecular weight of 398.52 g/mol. Its IUPAC name is (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexadecanoate.

Molecular Properties

Compound Name(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexadecanoate
PubChem CID13014289
Molecular FormulaC21H35FN2O4
Molecular Weight398.52 g/mol
Exact Mass398.26
IUPAC Name(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C21H35FN2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)28-17-24-16-18(22)20(26)23-21(24)27/h16H,2-15,17H2,1H3,(H,23,26,27)
InChIKeyCAWURMNOVXYRAG-UHFFFAOYSA-N
XLogP4.66
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.66
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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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexadecanoate?
The IUPAC name of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexadecanoate (CID 13014289) is (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexadecanoate.
What is the SMILES notation for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexadecanoate?
The canonical SMILES for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexadecanoate?
The InChIKey is CAWURMNOVXYRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)28-17-24-16-18(22)20(26)23-21(24)27/h16H,2-15,17H2,1H3,(H,23,26,27).
What are the key properties of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexadecanoate?
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexadecanoate has a molecular weight of 398.52 g/mol, XLogP of 4.66, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexadecanoate is sourced from PubChem (CID 13014289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).