5-fluoro-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione

C11H17FN4O2 — CID 80550838

IUPAC5-fluoro-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione
SMILESCCC(C1=NC(=O)C(F)C(=O)N1)N1CCNCC1
InChIInChI=1S/C11H17FN4O2/c1-2-7(16-5-3-13-4-6-16)9-14-10(17)8(12)11(18)15-9/h7-8,13H,2-6H2,1H3,(H,14,15,17,18)
InChIKeyBOEJAVXQIRDPNV-UHFFFAOYSA-N
MW256.28 g/mol
LogP-0.94
Rot. Bonds3

About 5-fluoro-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione

5-fluoro-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione (PubChem CID 80550838) has the molecular formula C11H17FN4O2 and a molecular weight of 256.28 g/mol. Its IUPAC name is 5-fluoro-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name5-fluoro-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione
PubChem CID80550838
Molecular FormulaC11H17FN4O2
Molecular Weight256.28 g/mol
Exact Mass256.13
IUPAC Name5-fluoro-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione
SMILESCCC(C1=NC(=O)C(F)C(=O)N1)N1CCNCC1
InChIInChI=1S/C11H17FN4O2/c1-2-7(16-5-3-13-4-6-16)9-14-10(17)8(12)11(18)15-9/h7-8,13H,2-6H2,1H3,(H,14,15,17,18)
InChIKeyBOEJAVXQIRDPNV-UHFFFAOYSA-N
XLogP-0.94
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione?
The IUPAC name of 5-fluoro-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione (CID 80550838) is 5-fluoro-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 5-fluoro-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione?
The canonical SMILES for 5-fluoro-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione is CCC(C1=NC(=O)C(F)C(=O)N1)N1CCNCC1.
What is the InChIKey of 5-fluoro-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione?
The InChIKey is BOEJAVXQIRDPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4O2/c1-2-7(16-5-3-13-4-6-16)9-14-10(17)8(12)11(18)15-9/h7-8,13H,2-6H2,1H3,(H,14,15,17,18).
What are the key properties of 5-fluoro-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione?
5-fluoro-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione has a molecular weight of 256.28 g/mol, XLogP of -0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 80550838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).