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

C9H13FN3O4+ — CID 59149452

IUPAC5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(F)c(=O)n1C[N+]1(O)CCOCC1
InChIInChI=1S/C9H12FN3O4/c10-7-5-11-9(15)12(8(7)14)6-13(16)1-3-17-4-2-13/h5,16H,1-4,6H2/p+1
InChIKeyOBJURAWSJHKIKA-UHFFFAOYSA-O
MW246.22 g/mol
LogP-1.13
Rot. Bonds2

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

5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 59149452) has the molecular formula C9H13FN3O4+ and a molecular weight of 246.22 g/mol. Its IUPAC name is 5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID59149452
Molecular FormulaC9H13FN3O4+
Molecular Weight246.22 g/mol
Exact Mass246.09
IUPAC Name5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(F)c(=O)n1C[N+]1(O)CCOCC1
InChIInChI=1S/C9H12FN3O4/c10-7-5-11-9(15)12(8(7)14)6-13(16)1-3-17-4-2-13/h5,16H,1-4,6H2/p+1
InChIKeyOBJURAWSJHKIKA-UHFFFAOYSA-O
XLogP-1.13
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1H-pyrimidine-2,4-dione (CID 59149452) is 5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(F)c(=O)n1C[N+]1(O)CCOCC1.
What is the InChIKey of 5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is OBJURAWSJHKIKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12FN3O4/c10-7-5-11-9(15)12(8(7)14)6-13(16)1-3-17-4-2-13/h5,16H,1-4,6H2/p+1.
What are the key properties of 5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1H-pyrimidine-2,4-dione?
5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 246.22 g/mol, XLogP of -1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(4-hydroxymorpholin-4-ium-4-yl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 59149452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).