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

C12H12FN3O2 — CID 79501862

IUPAC2-(2-aminoethyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione
SMILESNCCC1=NC(=O)C(c2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C12H12FN3O2/c13-8-3-1-7(2-4-8)10-11(17)15-9(5-6-14)16-12(10)18/h1-4,10H,5-6,14H2,(H,15,16,17,18)
InChIKeyRCFAISBMWUVZJY-UHFFFAOYSA-N
MW249.24 g/mol
LogP0.31
Rot. Bonds3

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

2-(2-aminoethyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione (PubChem CID 79501862) has the molecular formula C12H12FN3O2 and a molecular weight of 249.24 g/mol. Its IUPAC name is 2-(2-aminoethyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(2-aminoethyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione
PubChem CID79501862
Molecular FormulaC12H12FN3O2
Molecular Weight249.24 g/mol
Exact Mass249.09
IUPAC Name2-(2-aminoethyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione
SMILESNCCC1=NC(=O)C(c2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C12H12FN3O2/c13-8-3-1-7(2-4-8)10-11(17)15-9(5-6-14)16-12(10)18/h1-4,10H,5-6,14H2,(H,15,16,17,18)
InChIKeyRCFAISBMWUVZJY-UHFFFAOYSA-N
XLogP0.31
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 50.31
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-(4-fluorophenyl)-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(2-aminoethyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione (CID 79501862) is 2-(2-aminoethyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(2-aminoethyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(2-aminoethyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione is NCCC1=NC(=O)C(c2ccc(F)cc2)C(=O)N1.
What is the InChIKey of 2-(2-aminoethyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione?
The InChIKey is RCFAISBMWUVZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-8-3-1-7(2-4-8)10-11(17)15-9(5-6-14)16-12(10)18/h1-4,10H,5-6,14H2,(H,15,16,17,18).
What are the key properties of 2-(2-aminoethyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione?
2-(2-aminoethyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione has a molecular weight of 249.24 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 79501862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).