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

C12H19FN4O2 — CID 80550894

IUPAC5-fluoro-2-(1-piperazin-1-ylbutyl)-1H-pyrimidine-4,6-dione
SMILESCCCC(C1=NC(=O)C(F)C(=O)N1)N1CCNCC1
InChIInChI=1S/C12H19FN4O2/c1-2-3-8(17-6-4-14-5-7-17)10-15-11(18)9(13)12(19)16-10/h8-9,14H,2-7H2,1H3,(H,15,16,18,19)
InChIKeyWAPYZMPIAVXKHI-UHFFFAOYSA-N
MW270.31 g/mol
LogP-0.55
Rot. Bonds4

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

5-fluoro-2-(1-piperazin-1-ylbutyl)-1H-pyrimidine-4,6-dione (PubChem CID 80550894) has the molecular formula C12H19FN4O2 and a molecular weight of 270.31 g/mol. Its IUPAC name is 5-fluoro-2-(1-piperazin-1-ylbutyl)-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name5-fluoro-2-(1-piperazin-1-ylbutyl)-1H-pyrimidine-4,6-dione
PubChem CID80550894
Molecular FormulaC12H19FN4O2
Molecular Weight270.31 g/mol
Exact Mass270.15
IUPAC Name5-fluoro-2-(1-piperazin-1-ylbutyl)-1H-pyrimidine-4,6-dione
SMILESCCCC(C1=NC(=O)C(F)C(=O)N1)N1CCNCC1
InChIInChI=1S/C12H19FN4O2/c1-2-3-8(17-6-4-14-5-7-17)10-15-11(18)9(13)12(19)16-10/h8-9,14H,2-7H2,1H3,(H,15,16,18,19)
InChIKeyWAPYZMPIAVXKHI-UHFFFAOYSA-N
XLogP-0.55
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 5-0.55
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-ylbutyl)-1H-pyrimidine-4,6-dione?
The IUPAC name of 5-fluoro-2-(1-piperazin-1-ylbutyl)-1H-pyrimidine-4,6-dione (CID 80550894) is 5-fluoro-2-(1-piperazin-1-ylbutyl)-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 5-fluoro-2-(1-piperazin-1-ylbutyl)-1H-pyrimidine-4,6-dione?
The canonical SMILES for 5-fluoro-2-(1-piperazin-1-ylbutyl)-1H-pyrimidine-4,6-dione is CCCC(C1=NC(=O)C(F)C(=O)N1)N1CCNCC1.
What is the InChIKey of 5-fluoro-2-(1-piperazin-1-ylbutyl)-1H-pyrimidine-4,6-dione?
The InChIKey is WAPYZMPIAVXKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O2/c1-2-3-8(17-6-4-14-5-7-17)10-15-11(18)9(13)12(19)16-10/h8-9,14H,2-7H2,1H3,(H,15,16,18,19).
What are the key properties of 5-fluoro-2-(1-piperazin-1-ylbutyl)-1H-pyrimidine-4,6-dione?
5-fluoro-2-(1-piperazin-1-ylbutyl)-1H-pyrimidine-4,6-dione has a molecular weight of 270.31 g/mol, XLogP of -0.55, 4 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-ylbutyl)-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 80550894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).