1-ethyl-4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione

C17H22FN5O4 — CID 121017747

IUPAC1-ethyl-4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione
SMILESCCc1ncnc(OC2CCN(C(=O)N3CCN(CC)C(=O)C3=O)C2)c1F
InChIInChI=1S/C17H22FN5O4/c1-3-12-13(18)14(20-10-19-12)27-11-5-6-22(9-11)17(26)23-8-7-21(4-2)15(24)16(23)25/h10-11H,3-9H2,1-2H3
InChIKeyXFXRLYQPXHOEBB-UHFFFAOYSA-N
MW379.39 g/mol
LogP0.44
Rot. Bonds4

About 1-ethyl-4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione

1-ethyl-4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione (PubChem CID 121017747) has the molecular formula C17H22FN5O4 and a molecular weight of 379.39 g/mol. Its IUPAC name is 1-ethyl-4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-ethyl-4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione
PubChem CID121017747
Molecular FormulaC17H22FN5O4
Molecular Weight379.39 g/mol
Exact Mass379.17
IUPAC Name1-ethyl-4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione
SMILESCCc1ncnc(OC2CCN(C(=O)N3CCN(CC)C(=O)C3=O)C2)c1F
InChIInChI=1S/C17H22FN5O4/c1-3-12-13(18)14(20-10-19-12)27-11-5-6-22(9-11)17(26)23-8-7-21(4-2)15(24)16(23)25/h10-11H,3-9H2,1-2H3
InChIKeyXFXRLYQPXHOEBB-UHFFFAOYSA-N
XLogP0.44
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione?
The IUPAC name of 1-ethyl-4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione (CID 121017747) is 1-ethyl-4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione.
What is the SMILES notation for 1-ethyl-4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione?
The canonical SMILES for 1-ethyl-4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione is CCc1ncnc(OC2CCN(C(=O)N3CCN(CC)C(=O)C3=O)C2)c1F.
What is the InChIKey of 1-ethyl-4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione?
The InChIKey is XFXRLYQPXHOEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O4/c1-3-12-13(18)14(20-10-19-12)27-11-5-6-22(9-11)17(26)23-8-7-21(4-2)15(24)16(23)25/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-ethyl-4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione?
1-ethyl-4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione has a molecular weight of 379.39 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione is sourced from PubChem (CID 121017747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).