5-ethyl-5-[(6-(18F)fluoro-3-pyridinyl)methyl]-1,3-diazinane-2,4,6-trione

C12H12FN3O3 — CID 71536911

IUPAC5-ethyl-5-[(6-(18F)fluoro-3-pyridinyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCC1(Cc2ccc([18F])nc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H12FN3O3/c1-2-12(5-7-3-4-8(13)14-6-7)9(17)15-11(19)16-10(12)18/h3-4,6H,2,5H2,1H3,(H2,15,16,17,18,19)/i13-1
InChIKeyQBPJWKQANFRGKJ-HSGWXFLFSA-N
MW264.25 g/mol
LogP0.53
Rot. Bonds3

About 5-ethyl-5-[(6-(18F)fluoro-3-pyridinyl)methyl]-1,3-diazinane-2,4,6-trione

5-ethyl-5-[(6-(18F)fluoro-3-pyridinyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 71536911) has the molecular formula C12H12FN3O3 and a molecular weight of 264.25 g/mol. Its IUPAC name is 5-ethyl-5-[(6-(18F)fluoro-3-pyridinyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-ethyl-5-[(6-(18F)fluoro-3-pyridinyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID71536911
Molecular FormulaC12H12FN3O3
Molecular Weight264.25 g/mol
Exact Mass264.09
IUPAC Name5-ethyl-5-[(6-(18F)fluoro-3-pyridinyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCC1(Cc2ccc([18F])nc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H12FN3O3/c1-2-12(5-7-3-4-8(13)14-6-7)9(17)15-11(19)16-10(12)18/h3-4,6H,2,5H2,1H3,(H2,15,16,17,18,19)/i13-1
InChIKeyQBPJWKQANFRGKJ-HSGWXFLFSA-N
XLogP0.53
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-[(6-(18F)fluoro-3-pyridinyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-ethyl-5-[(6-(18F)fluoro-3-pyridinyl)methyl]-1,3-diazinane-2,4,6-trione (CID 71536911) is 5-ethyl-5-[(6-(18F)fluoro-3-pyridinyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-ethyl-5-[(6-(18F)fluoro-3-pyridinyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-ethyl-5-[(6-(18F)fluoro-3-pyridinyl)methyl]-1,3-diazinane-2,4,6-trione is CCC1(Cc2ccc([18F])nc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-ethyl-5-[(6-(18F)fluoro-3-pyridinyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is QBPJWKQANFRGKJ-HSGWXFLFSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-2-12(5-7-3-4-8(13)14-6-7)9(17)15-11(19)16-10(12)18/h3-4,6H,2,5H2,1H3,(H2,15,16,17,18,19)/i13-1.
What are the key properties of 5-ethyl-5-[(6-(18F)fluoro-3-pyridinyl)methyl]-1,3-diazinane-2,4,6-trione?
5-ethyl-5-[(6-(18F)fluoro-3-pyridinyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 264.25 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-[(6-(18F)fluoro-3-pyridinyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 71536911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).