(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl octanoate

C13H19FN2O4 — CID 10859087

IUPAC(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl octanoate
SMILESCCCCCCCC(=O)OCn1c(=O)[nH]cc(F)c1=O
InChIInChI=1S/C13H19FN2O4/c1-2-3-4-5-6-7-11(17)20-9-16-12(18)10(14)8-15-13(16)19/h8H,2-7,9H2,1H3,(H,15,19)
InChIKeyPEGCWSPKBALNEQ-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.54
Rot. Bonds8

About (5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl octanoate

(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl octanoate (PubChem CID 10859087) has the molecular formula C13H19FN2O4 and a molecular weight of 286.30 g/mol. Its IUPAC name is (5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl octanoate.

Molecular Properties

Compound Name(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl octanoate
PubChem CID10859087
Molecular FormulaC13H19FN2O4
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl octanoate
SMILESCCCCCCCC(=O)OCn1c(=O)[nH]cc(F)c1=O
InChIInChI=1S/C13H19FN2O4/c1-2-3-4-5-6-7-11(17)20-9-16-12(18)10(14)8-15-13(16)19/h8H,2-7,9H2,1H3,(H,15,19)
InChIKeyPEGCWSPKBALNEQ-UHFFFAOYSA-N
XLogP1.54
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.54
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-dioxo-1H-pyrimidin-3-yl)methyl octanoate?
The IUPAC name of (5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl octanoate (CID 10859087) is (5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl octanoate.
What is the SMILES notation for (5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl octanoate?
The canonical SMILES for (5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl octanoate is CCCCCCCC(=O)OCn1c(=O)[nH]cc(F)c1=O.
What is the InChIKey of (5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl octanoate?
The InChIKey is PEGCWSPKBALNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4/c1-2-3-4-5-6-7-11(17)20-9-16-12(18)10(14)8-15-13(16)19/h8H,2-7,9H2,1H3,(H,15,19).
What are the key properties of (5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl octanoate?
(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl octanoate has a molecular weight of 286.30 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl octanoate is sourced from PubChem (CID 10859087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).