6-(5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate

C14H21FN2O4 — CID 169034475

IUPAC6-(5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C14H21FN2O4/c1-10(2)13(19)21-8-6-4-3-5-7-17-9-11(15)12(18)16-14(17)20/h9-10H,3-8H2,1-2H3,(H,16,18,20)
InChIKeyXJVOCGPQLKQXOV-UHFFFAOYSA-N
MW300.33 g/mol
LogP1.44
Rot. Bonds8

About 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate

6-(5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate (PubChem CID 169034475) has the molecular formula C14H21FN2O4 and a molecular weight of 300.33 g/mol. Its IUPAC name is 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate.

Molecular Properties

Compound Name6-(5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate
PubChem CID169034475
Molecular FormulaC14H21FN2O4
Molecular Weight300.33 g/mol
Exact Mass300.15
IUPAC Name6-(5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C14H21FN2O4/c1-10(2)13(19)21-8-6-4-3-5-7-17-9-11(15)12(18)16-14(17)20/h9-10H,3-8H2,1-2H3,(H,16,18,20)
InChIKeyXJVOCGPQLKQXOV-UHFFFAOYSA-N
XLogP1.44
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 51.44
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 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate?
The IUPAC name of 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate (CID 169034475) is 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate.
What is the SMILES notation for 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate?
The canonical SMILES for 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate is CC(C)C(=O)OCCCCCCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate?
The InChIKey is XJVOCGPQLKQXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O4/c1-10(2)13(19)21-8-6-4-3-5-7-17-9-11(15)12(18)16-14(17)20/h9-10H,3-8H2,1-2H3,(H,16,18,20).
What are the key properties of 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate?
6-(5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate has a molecular weight of 300.33 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate is sourced from PubChem (CID 169034475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).