6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate

C15H23FN2O4 — CID 169034321

IUPAC6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCn1cc(F)c(=O)n(C)c1=O
InChIInChI=1S/C15H23FN2O4/c1-11(2)14(20)22-9-7-5-4-6-8-18-10-12(16)13(19)17(3)15(18)21/h10-11H,4-9H2,1-3H3
InChIKeyIQQQZKNPKWOHQS-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.45
Rot. Bonds8

About 6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate

6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate (PubChem CID 169034321) has the molecular formula C15H23FN2O4 and a molecular weight of 314.36 g/mol. Its IUPAC name is 6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate.

Molecular Properties

Compound Name6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate
PubChem CID169034321
Molecular FormulaC15H23FN2O4
Molecular Weight314.36 g/mol
Exact Mass314.16
IUPAC Name6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCn1cc(F)c(=O)n(C)c1=O
InChIInChI=1S/C15H23FN2O4/c1-11(2)14(20)22-9-7-5-4-6-8-18-10-12(16)13(19)17(3)15(18)21/h10-11H,4-9H2,1-3H3
InChIKeyIQQQZKNPKWOHQS-UHFFFAOYSA-N
XLogP1.45
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-Ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl prop-2-enoate
CID 166946378
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-methylprop-2-enoate
CID 166946656
6-(3-Ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate
CID 166946661
11-(5-Fluoro-2,4-dioxopyrimidin-1-yl)undecyl 2-methylpropanoate
CID 169034310
[6-(5-Fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
CID 169034314
6-(3-Ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate
CID 169034316
6-(3-Ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate
CID 169034358
[6-(5-Fluoro-3-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate
CID 169034362
[6-(3-Ethyl-5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-difluorohexyl] 2-methylpropanoate
CID 169034433
[6-(5-Fluoro-3-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate
CID 169034442
6-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)hexyl 2-methylprop-2-enoate
CID 169034471

Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate?
The IUPAC name of 6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate (CID 169034321) is 6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate.
What is the SMILES notation for 6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate?
The canonical SMILES for 6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate is CC(C)C(=O)OCCCCCCn1cc(F)c(=O)n(C)c1=O.
What is the InChIKey of 6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate?
The InChIKey is IQQQZKNPKWOHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O4/c1-11(2)14(20)22-9-7-5-4-6-8-18-10-12(16)13(19)17(3)15(18)21/h10-11H,4-9H2,1-3H3.
What are the key properties of 6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate?
6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate has a molecular weight of 314.36 g/mol, XLogP of 1.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-3-methyl-2,4-dioxopyrimidin-1-yl)hexyl 2-methylpropanoate is sourced from PubChem (CID 169034321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).