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

C9H12FN3O4 — CID 59149450

IUPAC5-fluoro-1-[(4-oxidomorpholin-4-ium-4-yl)methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C[N+]2([O-])CCOCC2)cc1F
InChIInChI=1S/C9H12FN3O4/c10-7-5-12(9(15)11-8(7)14)6-13(16)1-3-17-4-2-13/h5H,1-4,6H2,(H,11,14,15)
InChIKeyOJMHBIZFADRFMC-UHFFFAOYSA-N
MW245.21 g/mol
LogP-1.02
Rot. Bonds2

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

5-fluoro-1-[(4-oxidomorpholin-4-ium-4-yl)methyl]pyrimidine-2,4-dione (PubChem CID 59149450) has the molecular formula C9H12FN3O4 and a molecular weight of 245.21 g/mol. Its IUPAC name is 5-fluoro-1-[(4-oxidomorpholin-4-ium-4-yl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[(4-oxidomorpholin-4-ium-4-yl)methyl]pyrimidine-2,4-dione
PubChem CID59149450
Molecular FormulaC9H12FN3O4
Molecular Weight245.21 g/mol
Exact Mass245.08
IUPAC Name5-fluoro-1-[(4-oxidomorpholin-4-ium-4-yl)methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C[N+]2([O-])CCOCC2)cc1F
InChIInChI=1S/C9H12FN3O4/c10-7-5-12(9(15)11-8(7)14)6-13(16)1-3-17-4-2-13/h5H,1-4,6H2,(H,11,14,15)
InChIKeyOJMHBIZFADRFMC-UHFFFAOYSA-N
XLogP-1.02
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-fluoro-1-[(4-oxidomorpholin-4-ium-4-yl)methyl]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(4-oxidomorpholin-4-ium-4-yl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[(4-oxidomorpholin-4-ium-4-yl)methyl]pyrimidine-2,4-dione (CID 59149450) is 5-fluoro-1-[(4-oxidomorpholin-4-ium-4-yl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[(4-oxidomorpholin-4-ium-4-yl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[(4-oxidomorpholin-4-ium-4-yl)methyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(C[N+]2([O-])CCOCC2)cc1F.
What is the InChIKey of 5-fluoro-1-[(4-oxidomorpholin-4-ium-4-yl)methyl]pyrimidine-2,4-dione?
The InChIKey is OJMHBIZFADRFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O4/c10-7-5-12(9(15)11-8(7)14)6-13(16)1-3-17-4-2-13/h5H,1-4,6H2,(H,11,14,15).
What are the key properties of 5-fluoro-1-[(4-oxidomorpholin-4-ium-4-yl)methyl]pyrimidine-2,4-dione?
5-fluoro-1-[(4-oxidomorpholin-4-ium-4-yl)methyl]pyrimidine-2,4-dione has a molecular weight of 245.21 g/mol, XLogP of -1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(4-oxidomorpholin-4-ium-4-yl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 59149450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).