[5-fluoro-3-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2,6-dioxopyrimidin-1-yl]methyl hexanoate

C16H18F2N4O6 — CID 70579940

IUPAC[5-fluoro-3-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2,6-dioxopyrimidin-1-yl]methyl hexanoate
SMILESCCCCCC(=O)OCn1c(=O)c(F)cn(Cn2c(=O)[nH]cc(F)c2=O)c1=O
InChIInChI=1S/C16H18F2N4O6/c1-2-3-4-5-12(23)28-9-22-14(25)11(18)7-20(16(22)27)8-21-13(24)10(17)6-19-15(21)26/h6-7H,2-5,8-9H2,1H3,(H,19,26)
InChIKeyJZDLUWYJUBVFME-UHFFFAOYSA-N
MW400.34 g/mol
LogP-0.28
Rot. Bonds8

About [5-fluoro-3-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2,6-dioxopyrimidin-1-yl]methyl hexanoate

[5-fluoro-3-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2,6-dioxopyrimidin-1-yl]methyl hexanoate (PubChem CID 70579940) has the molecular formula C16H18F2N4O6 and a molecular weight of 400.34 g/mol. Its IUPAC name is [5-fluoro-3-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2,6-dioxopyrimidin-1-yl]methyl hexanoate.

Molecular Properties

Compound Name[5-fluoro-3-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2,6-dioxopyrimidin-1-yl]methyl hexanoate
PubChem CID70579940
Molecular FormulaC16H18F2N4O6
Molecular Weight400.34 g/mol
Exact Mass400.12
IUPAC Name[5-fluoro-3-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2,6-dioxopyrimidin-1-yl]methyl hexanoate
SMILESCCCCCC(=O)OCn1c(=O)c(F)cn(Cn2c(=O)[nH]cc(F)c2=O)c1=O
InChIInChI=1S/C16H18F2N4O6/c1-2-3-4-5-12(23)28-9-22-14(25)11(18)7-20(16(22)27)8-21-13(24)10(17)6-19-15(21)26/h6-7H,2-5,8-9H2,1H3,(H,19,26)
InChIKeyJZDLUWYJUBVFME-UHFFFAOYSA-N
XLogP-0.28
TPSA125.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-3-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2,6-dioxopyrimidin-1-yl]methyl hexanoate?
The IUPAC name of [5-fluoro-3-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2,6-dioxopyrimidin-1-yl]methyl hexanoate (CID 70579940) is [5-fluoro-3-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2,6-dioxopyrimidin-1-yl]methyl hexanoate.
What is the SMILES notation for [5-fluoro-3-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2,6-dioxopyrimidin-1-yl]methyl hexanoate?
The canonical SMILES for [5-fluoro-3-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2,6-dioxopyrimidin-1-yl]methyl hexanoate is CCCCCC(=O)OCn1c(=O)c(F)cn(Cn2c(=O)[nH]cc(F)c2=O)c1=O.
What is the InChIKey of [5-fluoro-3-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2,6-dioxopyrimidin-1-yl]methyl hexanoate?
The InChIKey is JZDLUWYJUBVFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O6/c1-2-3-4-5-12(23)28-9-22-14(25)11(18)7-20(16(22)27)8-21-13(24)10(17)6-19-15(21)26/h6-7H,2-5,8-9H2,1H3,(H,19,26).
What are the key properties of [5-fluoro-3-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2,6-dioxopyrimidin-1-yl]methyl hexanoate?
[5-fluoro-3-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2,6-dioxopyrimidin-1-yl]methyl hexanoate has a molecular weight of 400.34 g/mol, XLogP of -0.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-3-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2,6-dioxopyrimidin-1-yl]methyl hexanoate is sourced from PubChem (CID 70579940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).