2-ethyl-1-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one

C21H26FN3O — CID 53137663

IUPAC2-ethyl-1-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCC(c2ccnc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C21H26FN3O/c1-3-15(4-2)21(26)25-13-5-6-17(14-25)19-11-12-23-20(24-19)16-7-9-18(22)10-8-16/h7-12,15,17H,3-6,13-14H2,1-2H3
InChIKeyUNVBYFMIIOZPGH-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.42
Rot. Bonds5

About 2-ethyl-1-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one

2-ethyl-1-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one (PubChem CID 53137663) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-ethyl-1-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
PubChem CID53137663
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name2-ethyl-1-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCC(c2ccnc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C21H26FN3O/c1-3-15(4-2)21(26)25-13-5-6-17(14-25)19-11-12-23-20(24-19)16-7-9-18(22)10-8-16/h7-12,15,17H,3-6,13-14H2,1-2H3
InChIKeyUNVBYFMIIOZPGH-UHFFFAOYSA-N
XLogP4.42
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one (CID 53137663) is 2-ethyl-1-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCCC(c2ccnc(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of 2-ethyl-1-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The InChIKey is UNVBYFMIIOZPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-3-15(4-2)21(26)25-13-5-6-17(14-25)19-11-12-23-20(24-19)16-7-9-18(22)10-8-16/h7-12,15,17H,3-6,13-14H2,1-2H3.
What are the key properties of 2-ethyl-1-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
2-ethyl-1-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one has a molecular weight of 355.46 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 53137663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).