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

C9H13FN4O2 — CID 80550791

IUPAC5-fluoro-2-(piperazin-1-ylmethyl)-1H-pyrimidine-4,6-dione
SMILESO=C1N=C(CN2CCNCC2)NC(=O)C1F
InChIInChI=1S/C9H13FN4O2/c10-7-8(15)12-6(13-9(7)16)5-14-3-1-11-2-4-14/h7,11H,1-5H2,(H,12,13,15,16)
InChIKeyOGFIWBLCAKXDQM-UHFFFAOYSA-N
MW228.23 g/mol
LogP-1.72
Rot. Bonds2

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

5-fluoro-2-(piperazin-1-ylmethyl)-1H-pyrimidine-4,6-dione (PubChem CID 80550791) has the molecular formula C9H13FN4O2 and a molecular weight of 228.23 g/mol. Its IUPAC name is 5-fluoro-2-(piperazin-1-ylmethyl)-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name5-fluoro-2-(piperazin-1-ylmethyl)-1H-pyrimidine-4,6-dione
PubChem CID80550791
Molecular FormulaC9H13FN4O2
Molecular Weight228.23 g/mol
Exact Mass228.10
IUPAC Name5-fluoro-2-(piperazin-1-ylmethyl)-1H-pyrimidine-4,6-dione
SMILESO=C1N=C(CN2CCNCC2)NC(=O)C1F
InChIInChI=1S/C9H13FN4O2/c10-7-8(15)12-6(13-9(7)16)5-14-3-1-11-2-4-14/h7,11H,1-5H2,(H,12,13,15,16)
InChIKeyOGFIWBLCAKXDQM-UHFFFAOYSA-N
XLogP-1.72
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 5-1.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-(piperazin-1-ylmethyl)-1H-pyrimidine-4,6-dione with MolForge

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Related Compounds

5-fluoro-2-piperazin-1-yl-1H-pyrimidine-4,6-dione
CID 80550518
5-fluoro-2-(1-piperazin-1-ylethyl)-1H-pyrimidine-4,6-dione
CID 80550817
5-fluoro-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione
CID 80550838
5-fluoro-2-piperidin-2-yl-1H-pyrimidine-4,6-dione
CID 80550852
2-(ethylaminomethyl)-5-fluoro-1H-pyrimidine-4,6-dione
CID 80550893
5-fluoro-2-(1-piperazin-1-ylbutyl)-1H-pyrimidine-4,6-dione
CID 80550894
5-fluoro-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione
CID 80550921
2-[(cyclopropylamino)methyl]-5-fluoro-1H-pyrimidine-4,6-dione
CID 80550948
5-fluoro-2-(2-piperazin-1-ylpropan-2-yl)-1H-pyrimidine-4,6-dione
CID 80550949
5-Fluoro-2-[(methylamino)methyl]-1,4,5,6-tetrahydropyrimidine-4,6-dione
CID 80550978
2-(Aminomethyl)-5-fluoro-1,4,5,6-tetrahydropyrimidine-4,6-dione
CID 80551003
1,2-Dimethyl-5-(piperazin-1-ylmethyl)-4,5-dihydropyrimidin-6-one
CID 141822350

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(piperazin-1-ylmethyl)-1H-pyrimidine-4,6-dione?
The IUPAC name of 5-fluoro-2-(piperazin-1-ylmethyl)-1H-pyrimidine-4,6-dione (CID 80550791) is 5-fluoro-2-(piperazin-1-ylmethyl)-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 5-fluoro-2-(piperazin-1-ylmethyl)-1H-pyrimidine-4,6-dione?
The canonical SMILES for 5-fluoro-2-(piperazin-1-ylmethyl)-1H-pyrimidine-4,6-dione is O=C1N=C(CN2CCNCC2)NC(=O)C1F.
What is the InChIKey of 5-fluoro-2-(piperazin-1-ylmethyl)-1H-pyrimidine-4,6-dione?
The InChIKey is OGFIWBLCAKXDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4O2/c10-7-8(15)12-6(13-9(7)16)5-14-3-1-11-2-4-14/h7,11H,1-5H2,(H,12,13,15,16).
What are the key properties of 5-fluoro-2-(piperazin-1-ylmethyl)-1H-pyrimidine-4,6-dione?
5-fluoro-2-(piperazin-1-ylmethyl)-1H-pyrimidine-4,6-dione has a molecular weight of 228.23 g/mol, XLogP of -1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(piperazin-1-ylmethyl)-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 80550791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).