(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C15H16FN3O6 — CID 141477470

IUPAC(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)OCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C15H16FN3O6/c16-10-8-18(15(24)17-14(10)23)9-25-13(22)4-2-1-3-7-19-11(20)5-6-12(19)21/h5-6,8H,1-4,7,9H2,(H,17,23,24)
InChIKeyNPTOHRHCWHTGKB-UHFFFAOYSA-N
MW353.31 g/mol
LogP-0.34
Rot. Bonds8

About (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 141477470) has the molecular formula C15H16FN3O6 and a molecular weight of 353.31 g/mol. Its IUPAC name is (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID141477470
Molecular FormulaC15H16FN3O6
Molecular Weight353.31 g/mol
Exact Mass353.10
IUPAC Name(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)OCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C15H16FN3O6/c16-10-8-18(15(24)17-14(10)23)9-25-13(22)4-2-1-3-7-19-11(20)5-6-12(19)21/h5-6,8H,1-4,7,9H2,(H,17,23,24)
InChIKeyNPTOHRHCWHTGKB-UHFFFAOYSA-N
XLogP-0.34
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 141477470) is (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is O=C(CCCCCN1C(=O)C=CC1=O)OCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is NPTOHRHCWHTGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O6/c16-10-8-18(15(24)17-14(10)23)9-25-13(22)4-2-1-3-7-19-11(20)5-6-12(19)21/h5-6,8H,1-4,7,9H2,(H,17,23,24).
What are the key properties of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 353.31 g/mol, XLogP of -0.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 141477470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).