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

C15H18FN5O4 — CID 121017660

IUPAC1-ethyl-4-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione
SMILESCCN1CCN(C(=O)N2CCC(Oc3ncc(F)cn3)C2)C(=O)C1=O
InChIInChI=1S/C15H18FN5O4/c1-2-19-5-6-21(13(23)12(19)22)15(24)20-4-3-11(9-20)25-14-17-7-10(16)8-18-14/h7-8,11H,2-6,9H2,1H3
InChIKeyIMAZBGOVMFQLNX-UHFFFAOYSA-N
MW351.34 g/mol
LogP-0.12
Rot. Bonds3

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

1-ethyl-4-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione (PubChem CID 121017660) has the molecular formula C15H18FN5O4 and a molecular weight of 351.34 g/mol. Its IUPAC name is 1-ethyl-4-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-ethyl-4-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione
PubChem CID121017660
Molecular FormulaC15H18FN5O4
Molecular Weight351.34 g/mol
Exact Mass351.13
IUPAC Name1-ethyl-4-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione
SMILESCCN1CCN(C(=O)N2CCC(Oc3ncc(F)cn3)C2)C(=O)C1=O
InChIInChI=1S/C15H18FN5O4/c1-2-19-5-6-21(13(23)12(19)22)15(24)20-4-3-11(9-20)25-14-17-7-10(16)8-18-14/h7-8,11H,2-6,9H2,1H3
InChIKeyIMAZBGOVMFQLNX-UHFFFAOYSA-N
XLogP-0.12
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402663
ethyl 2-[(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate
CID 97510739
2-[(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide
CID 97510740
2-[4-(5-fluoropyrimidin-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-N,N-dimethylacetamide
CID 118744487
4-(5-Fluoropyrimidin-2-yl)-1-(2-methoxyethyl)piperazin-2-one
CID 75482849
1-(3-((5-Fluoropyrimidin-2-yl)oxy)pyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 121542774
2-[(4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide
CID 125217106
1-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-3-methylbutan-1-one
CID 125227378
ethyl 2-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate
CID 125247080
[(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-morpholin-4-ylmethanone
CID 129491157
3-[2-[(3S)-3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 129523292
(3S)-3-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one
CID 171359151

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione?
The IUPAC name of 1-ethyl-4-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione (CID 121017660) is 1-ethyl-4-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione.
What is the SMILES notation for 1-ethyl-4-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione?
The canonical SMILES for 1-ethyl-4-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione is CCN1CCN(C(=O)N2CCC(Oc3ncc(F)cn3)C2)C(=O)C1=O.
What is the InChIKey of 1-ethyl-4-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione?
The InChIKey is IMAZBGOVMFQLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O4/c1-2-19-5-6-21(13(23)12(19)22)15(24)20-4-3-11(9-20)25-14-17-7-10(16)8-18-14/h7-8,11H,2-6,9H2,1H3.
What are the key properties of 1-ethyl-4-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione?
1-ethyl-4-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione has a molecular weight of 351.34 g/mol, XLogP of -0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carbonyl]piperazine-2,3-dione is sourced from PubChem (CID 121017660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).