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

C6H8FN3O2 — CID 80550490

IUPAC2-(2-aminoethyl)-5-fluoro-1H-pyrimidine-4,6-dione
SMILESNCCC1=NC(=O)C(F)C(=O)N1
InChIInChI=1S/C6H8FN3O2/c7-4-5(11)9-3(1-2-8)10-6(4)12/h4H,1-2,8H2,(H,9,10,11,12)
InChIKeyQWNMIQZPPKJIJD-UHFFFAOYSA-N
MW173.15 g/mol
LogP-1.27
Rot. Bonds2

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

2-(2-aminoethyl)-5-fluoro-1H-pyrimidine-4,6-dione (PubChem CID 80550490) has the molecular formula C6H8FN3O2 and a molecular weight of 173.15 g/mol. Its IUPAC name is 2-(2-aminoethyl)-5-fluoro-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(2-aminoethyl)-5-fluoro-1H-pyrimidine-4,6-dione
PubChem CID80550490
Molecular FormulaC6H8FN3O2
Molecular Weight173.15 g/mol
Exact Mass173.06
IUPAC Name2-(2-aminoethyl)-5-fluoro-1H-pyrimidine-4,6-dione
SMILESNCCC1=NC(=O)C(F)C(=O)N1
InChIInChI=1S/C6H8FN3O2/c7-4-5(11)9-3(1-2-8)10-6(4)12/h4H,1-2,8H2,(H,9,10,11,12)
InChIKeyQWNMIQZPPKJIJD-UHFFFAOYSA-N
XLogP-1.27
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.15
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(2-aminoethyl)-5-fluoro-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(2-aminoethyl)-5-fluoro-1H-pyrimidine-4,6-dione (CID 80550490) is 2-(2-aminoethyl)-5-fluoro-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(2-aminoethyl)-5-fluoro-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(2-aminoethyl)-5-fluoro-1H-pyrimidine-4,6-dione is NCCC1=NC(=O)C(F)C(=O)N1.
What is the InChIKey of 2-(2-aminoethyl)-5-fluoro-1H-pyrimidine-4,6-dione?
The InChIKey is QWNMIQZPPKJIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3O2/c7-4-5(11)9-3(1-2-8)10-6(4)12/h4H,1-2,8H2,(H,9,10,11,12).
What are the key properties of 2-(2-aminoethyl)-5-fluoro-1H-pyrimidine-4,6-dione?
2-(2-aminoethyl)-5-fluoro-1H-pyrimidine-4,6-dione has a molecular weight of 173.15 g/mol, XLogP of -1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-5-fluoro-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 80550490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).