4-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H21FN4O2 — CID 84593161

IUPAC4-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCc1ncnc(NCCCN2C(=O)C3C4C=CC(C4)C3C2=O)c1F
InChIInChI=1S/C18H21FN4O2/c1-2-12-15(19)16(22-9-21-12)20-6-3-7-23-17(24)13-10-4-5-11(8-10)14(13)18(23)25/h4-5,9-11,13-14H,2-3,6-8H2,1H3,(H,20,21,22)
InChIKeyQAWYPCCJFRTQBF-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.79
Rot. Bonds6

About 4-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 84593161) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID84593161
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name4-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCc1ncnc(NCCCN2C(=O)C3C4C=CC(C4)C3C2=O)c1F
InChIInChI=1S/C18H21FN4O2/c1-2-12-15(19)16(22-9-21-12)20-6-3-7-23-17(24)13-10-4-5-11(8-10)14(13)18(23)25/h4-5,9-11,13-14H,2-3,6-8H2,1H3,(H,20,21,22)
InChIKeyQAWYPCCJFRTQBF-UHFFFAOYSA-N
XLogP1.79
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 84593161) is 4-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCc1ncnc(NCCCN2C(=O)C3C4C=CC(C4)C3C2=O)c1F.
What is the InChIKey of 4-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QAWYPCCJFRTQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-2-12-15(19)16(22-9-21-12)20-6-3-7-23-17(24)13-10-4-5-11(8-10)14(13)18(23)25/h4-5,9-11,13-14H,2-3,6-8H2,1H3,(H,20,21,22).
What are the key properties of 4-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 344.39 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 84593161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).