bis(5-fluoro-2,4-dioxopyrimidin-1-yl) hexanedioate

C14H12F2N4O8 — CID 175200031

IUPACbis(5-fluoro-2,4-dioxopyrimidin-1-yl) hexanedioate
SMILESO=C(CCCCC(=O)On1cc(F)c(=O)[nH]c1=O)On1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C14H12F2N4O8/c15-7-5-19(13(25)17-11(7)23)27-9(21)3-1-2-4-10(22)28-20-6-8(16)12(24)18-14(20)26/h5-6H,1-4H2,(H,17,23,25)(H,18,24,26)
InChIKeyCAYYBRHJTYRTQY-UHFFFAOYSA-N
MW402.27 g/mol
LogP-2.16
Rot. Bonds7

About bis(5-fluoro-2,4-dioxopyrimidin-1-yl) hexanedioate

bis(5-fluoro-2,4-dioxopyrimidin-1-yl) hexanedioate (PubChem CID 175200031) has the molecular formula C14H12F2N4O8 and a molecular weight of 402.27 g/mol. Its IUPAC name is bis(5-fluoro-2,4-dioxopyrimidin-1-yl) hexanedioate.

Molecular Properties

Compound Namebis(5-fluoro-2,4-dioxopyrimidin-1-yl) hexanedioate
PubChem CID175200031
Molecular FormulaC14H12F2N4O8
Molecular Weight402.27 g/mol
Exact Mass402.06
IUPAC Namebis(5-fluoro-2,4-dioxopyrimidin-1-yl) hexanedioate
SMILESO=C(CCCCC(=O)On1cc(F)c(=O)[nH]c1=O)On1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C14H12F2N4O8/c15-7-5-19(13(25)17-11(7)23)27-9(21)3-1-2-4-10(22)28-20-6-8(16)12(24)18-14(20)26/h5-6H,1-4H2,(H,17,23,25)(H,18,24,26)
InChIKeyCAYYBRHJTYRTQY-UHFFFAOYSA-N
XLogP-2.16
TPSA162.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 5-2.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 bis(5-fluoro-2,4-dioxopyrimidin-1-yl) hexanedioate?
The IUPAC name of bis(5-fluoro-2,4-dioxopyrimidin-1-yl) hexanedioate (CID 175200031) is bis(5-fluoro-2,4-dioxopyrimidin-1-yl) hexanedioate.
What is the SMILES notation for bis(5-fluoro-2,4-dioxopyrimidin-1-yl) hexanedioate?
The canonical SMILES for bis(5-fluoro-2,4-dioxopyrimidin-1-yl) hexanedioate is O=C(CCCCC(=O)On1cc(F)c(=O)[nH]c1=O)On1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of bis(5-fluoro-2,4-dioxopyrimidin-1-yl) hexanedioate?
The InChIKey is CAYYBRHJTYRTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N4O8/c15-7-5-19(13(25)17-11(7)23)27-9(21)3-1-2-4-10(22)28-20-6-8(16)12(24)18-14(20)26/h5-6H,1-4H2,(H,17,23,25)(H,18,24,26).
What are the key properties of bis(5-fluoro-2,4-dioxopyrimidin-1-yl) hexanedioate?
bis(5-fluoro-2,4-dioxopyrimidin-1-yl) hexanedioate has a molecular weight of 402.27 g/mol, XLogP of -2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-fluoro-2,4-dioxopyrimidin-1-yl) hexanedioate is sourced from PubChem (CID 175200031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).