5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1-(oxolan-2-yl)pyrimidine-2,4-dione

C13H19FN3O5+ — CID 59149405

IUPAC5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1-(oxolan-2-yl)pyrimidine-2,4-dione
SMILESO=c1c(F)cn(C2CCCO2)c(=O)n1C[N+]1(O)CCOCC1
InChIInChI=1S/C13H19FN3O5/c14-10-8-15(11-2-1-5-22-11)13(19)16(12(10)18)9-17(20)3-6-21-7-4-17/h8,11,20H,1-7,9H2/q+1
InChIKeyYTUSFGINQUBLHL-UHFFFAOYSA-N
MW316.31 g/mol
LogP-0.35
Rot. Bonds3

About 5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1-(oxolan-2-yl)pyrimidine-2,4-dione

5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1-(oxolan-2-yl)pyrimidine-2,4-dione (PubChem CID 59149405) has the molecular formula C13H19FN3O5+ and a molecular weight of 316.31 g/mol. Its IUPAC name is 5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1-(oxolan-2-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1-(oxolan-2-yl)pyrimidine-2,4-dione
PubChem CID59149405
Molecular FormulaC13H19FN3O5+
Molecular Weight316.31 g/mol
Exact Mass316.13
IUPAC Name5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1-(oxolan-2-yl)pyrimidine-2,4-dione
SMILESO=c1c(F)cn(C2CCCO2)c(=O)n1C[N+]1(O)CCOCC1
InChIInChI=1S/C13H19FN3O5/c14-10-8-15(11-2-1-5-22-11)13(19)16(12(10)18)9-17(20)3-6-21-7-4-17/h8,11,20H,1-7,9H2/q+1
InChIKeyYTUSFGINQUBLHL-UHFFFAOYSA-N
XLogP-0.35
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1-(oxolan-2-yl)pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1-(oxolan-2-yl)pyrimidine-2,4-dione (CID 59149405) is 5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1-(oxolan-2-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1-(oxolan-2-yl)pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1-(oxolan-2-yl)pyrimidine-2,4-dione is O=c1c(F)cn(C2CCCO2)c(=O)n1C[N+]1(O)CCOCC1.
What is the InChIKey of 5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1-(oxolan-2-yl)pyrimidine-2,4-dione?
The InChIKey is YTUSFGINQUBLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN3O5/c14-10-8-15(11-2-1-5-22-11)13(19)16(12(10)18)9-17(20)3-6-21-7-4-17/h8,11,20H,1-7,9H2/q+1.
What are the key properties of 5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1-(oxolan-2-yl)pyrimidine-2,4-dione?
5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1-(oxolan-2-yl)pyrimidine-2,4-dione has a molecular weight of 316.31 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1-(oxolan-2-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 59149405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).