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

C12H12FN3O2 — CID 79502012

IUPAC2-(2-aminoethyl)-5-(2-fluorophenyl)-1H-pyrimidine-4,6-dione
SMILESNCCC1=NC(=O)C(c2ccccc2F)C(=O)N1
InChIInChI=1S/C12H12FN3O2/c13-8-4-2-1-3-7(8)10-11(17)15-9(5-6-14)16-12(10)18/h1-4,10H,5-6,14H2,(H,15,16,17,18)
InChIKeyRCXJGCJDAKJTOT-UHFFFAOYSA-N
MW249.24 g/mol
LogP0.31
Rot. Bonds3

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

2-(2-aminoethyl)-5-(2-fluorophenyl)-1H-pyrimidine-4,6-dione (PubChem CID 79502012) has the molecular formula C12H12FN3O2 and a molecular weight of 249.24 g/mol. Its IUPAC name is 2-(2-aminoethyl)-5-(2-fluorophenyl)-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(2-aminoethyl)-5-(2-fluorophenyl)-1H-pyrimidine-4,6-dione
PubChem CID79502012
Molecular FormulaC12H12FN3O2
Molecular Weight249.24 g/mol
Exact Mass249.09
IUPAC Name2-(2-aminoethyl)-5-(2-fluorophenyl)-1H-pyrimidine-4,6-dione
SMILESNCCC1=NC(=O)C(c2ccccc2F)C(=O)N1
InChIInChI=1S/C12H12FN3O2/c13-8-4-2-1-3-7(8)10-11(17)15-9(5-6-14)16-12(10)18/h1-4,10H,5-6,14H2,(H,15,16,17,18)
InChIKeyRCXJGCJDAKJTOT-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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Related Compounds

5-amino-2-[(2-fluorophenoxy)methyl]-1H-pyrimidine-4,6-dione
CID 82171107
5-amino-2-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrimidine-4,6-dione
CID 82171081
4-amino-5-(2-fluorophenyl)-1,5-dihydroimidazol-2-one
CID 79961733
2-(1-chloroethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione
CID 80656170
5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione
CID 80655727
2-(2-aminopropyl)-5-(4-bromophenyl)-1H-pyrimidine-4,6-dione
CID 79501612
4-(2-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarbonitrile
CID 22621516
2-(aminomethyl)-5-fluoro-4H-1,4-benzothiazin-3-one
CID 84621659
(5R)-2-methylsulfanyl-5-phenyl-1H-pyrimidine-4,6-dione
CID 129385795
ethane;3-fluoro-6-(2-fluorophenyl)piperidin-2-one
CID 145079036
4-(aminomethyl)-6-(2-fluorophenyl)piperidin-2-one
CID 105479086
4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2912658

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-5-(2-fluorophenyl)-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(2-aminoethyl)-5-(2-fluorophenyl)-1H-pyrimidine-4,6-dione (CID 79502012) is 2-(2-aminoethyl)-5-(2-fluorophenyl)-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(2-aminoethyl)-5-(2-fluorophenyl)-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(2-aminoethyl)-5-(2-fluorophenyl)-1H-pyrimidine-4,6-dione is NCCC1=NC(=O)C(c2ccccc2F)C(=O)N1.
What is the InChIKey of 2-(2-aminoethyl)-5-(2-fluorophenyl)-1H-pyrimidine-4,6-dione?
The InChIKey is RCXJGCJDAKJTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-8-4-2-1-3-7(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-(2-fluorophenyl)-1H-pyrimidine-4,6-dione?
2-(2-aminoethyl)-5-(2-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-(2-fluorophenyl)-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 79502012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).