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

C11H15FN2O4 — CID 13014274

IUPAC(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexanoate
SMILESCCCCCC(=O)OCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C11H15FN2O4/c1-2-3-4-5-9(15)18-7-14-6-8(12)10(16)13-11(14)17/h6H,2-5,7H2,1H3,(H,13,16,17)
InChIKeyYIILCDVPWNEKAN-UHFFFAOYSA-N
MW258.25 g/mol
LogP0.76
Rot. Bonds6

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

(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexanoate (PubChem CID 13014274) has the molecular formula C11H15FN2O4 and a molecular weight of 258.25 g/mol. Its IUPAC name is (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexanoate.

Molecular Properties

Compound Name(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexanoate
PubChem CID13014274
Molecular FormulaC11H15FN2O4
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Name(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexanoate
SMILESCCCCCC(=O)OCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C11H15FN2O4/c1-2-3-4-5-9(15)18-7-14-6-8(12)10(16)13-11(14)17/h6H,2-5,7H2,1H3,(H,13,16,17)
InChIKeyYIILCDVPWNEKAN-UHFFFAOYSA-N
XLogP0.76
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 50.76
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 hexanoate?
The IUPAC name of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexanoate (CID 13014274) is (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexanoate.
What is the SMILES notation for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexanoate?
The canonical SMILES for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexanoate is CCCCCC(=O)OCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexanoate?
The InChIKey is YIILCDVPWNEKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4/c1-2-3-4-5-9(15)18-7-14-6-8(12)10(16)13-11(14)17/h6H,2-5,7H2,1H3,(H,13,16,17).
What are the key properties of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexanoate?
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl hexanoate has a molecular weight of 258.25 g/mol, XLogP of 0.76, 6 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 hexanoate is sourced from PubChem (CID 13014274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).