1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-methylbut-2-en-1-one

C15H20FN3O2 — CID 121017717

IUPAC1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-methylbut-2-en-1-one
SMILESCCc1ncnc(OC2CCN(C(=O)C=C(C)C)C2)c1F
InChIInChI=1S/C15H20FN3O2/c1-4-12-14(16)15(18-9-17-12)21-11-5-6-19(8-11)13(20)7-10(2)3/h7,9,11H,4-6,8H2,1-3H3
InChIKeyOAMPNYDAGWWSEA-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.12
Rot. Bonds4

About 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-methylbut-2-en-1-one

1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 121017717) has the molecular formula C15H20FN3O2 and a molecular weight of 293.34 g/mol. Its IUPAC name is 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-methylbut-2-en-1-one
PubChem CID121017717
Molecular FormulaC15H20FN3O2
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC Name1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-methylbut-2-en-1-one
SMILESCCc1ncnc(OC2CCN(C(=O)C=C(C)C)C2)c1F
InChIInChI=1S/C15H20FN3O2/c1-4-12-14(16)15(18-9-17-12)21-11-5-6-19(8-11)13(20)7-10(2)3/h7,9,11H,4-6,8H2,1-3H3
InChIKeyOAMPNYDAGWWSEA-UHFFFAOYSA-N
XLogP2.12
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-methylbut-2-en-1-one (CID 121017717) is 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-methylbut-2-en-1-one is CCc1ncnc(OC2CCN(C(=O)C=C(C)C)C2)c1F.
What is the InChIKey of 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is OAMPNYDAGWWSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2/c1-4-12-14(16)15(18-9-17-12)21-11-5-6-19(8-11)13(20)7-10(2)3/h7,9,11H,4-6,8H2,1-3H3.
What are the key properties of 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-methylbut-2-en-1-one?
1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 293.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 121017717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).