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

C10H14FN3O3 — CID 59149442

IUPAC5-fluoro-1-[(1-oxidopiperidin-1-ium-1-yl)methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C[N+]2([O-])CCCCC2)cc1F
InChIInChI=1S/C10H14FN3O3/c11-8-6-13(10(16)12-9(8)15)7-14(17)4-2-1-3-5-14/h6H,1-5,7H2,(H,12,15,16)
InChIKeySCJUSJRQTZIWNK-UHFFFAOYSA-N
MW243.24 g/mol
LogP0.13
Rot. Bonds2

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

5-fluoro-1-[(1-oxidopiperidin-1-ium-1-yl)methyl]pyrimidine-2,4-dione (PubChem CID 59149442) has the molecular formula C10H14FN3O3 and a molecular weight of 243.24 g/mol. Its IUPAC name is 5-fluoro-1-[(1-oxidopiperidin-1-ium-1-yl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[(1-oxidopiperidin-1-ium-1-yl)methyl]pyrimidine-2,4-dione
PubChem CID59149442
Molecular FormulaC10H14FN3O3
Molecular Weight243.24 g/mol
Exact Mass243.10
IUPAC Name5-fluoro-1-[(1-oxidopiperidin-1-ium-1-yl)methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C[N+]2([O-])CCCCC2)cc1F
InChIInChI=1S/C10H14FN3O3/c11-8-6-13(10(16)12-9(8)15)7-14(17)4-2-1-3-5-14/h6H,1-5,7H2,(H,12,15,16)
InChIKeySCJUSJRQTZIWNK-UHFFFAOYSA-N
XLogP0.13
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-fluoro-1-[(1-oxidopiperidin-1-ium-1-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-[(1-oxidopiperidin-1-ium-1-yl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[(1-oxidopiperidin-1-ium-1-yl)methyl]pyrimidine-2,4-dione (CID 59149442) is 5-fluoro-1-[(1-oxidopiperidin-1-ium-1-yl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[(1-oxidopiperidin-1-ium-1-yl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[(1-oxidopiperidin-1-ium-1-yl)methyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(C[N+]2([O-])CCCCC2)cc1F.
What is the InChIKey of 5-fluoro-1-[(1-oxidopiperidin-1-ium-1-yl)methyl]pyrimidine-2,4-dione?
The InChIKey is SCJUSJRQTZIWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O3/c11-8-6-13(10(16)12-9(8)15)7-14(17)4-2-1-3-5-14/h6H,1-5,7H2,(H,12,15,16).
What are the key properties of 5-fluoro-1-[(1-oxidopiperidin-1-ium-1-yl)methyl]pyrimidine-2,4-dione?
5-fluoro-1-[(1-oxidopiperidin-1-ium-1-yl)methyl]pyrimidine-2,4-dione has a molecular weight of 243.24 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(1-oxidopiperidin-1-ium-1-yl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 59149442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).