1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone

C18H29FN6O — CID 57443031

IUPAC1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESCCC(C)N1CCN(C(=O)CN2CCN(c3ncc(F)cn3)CC2)CC1
InChIInChI=1S/C18H29FN6O/c1-3-15(2)23-8-10-24(11-9-23)17(26)14-22-4-6-25(7-5-22)18-20-12-16(19)13-21-18/h12-13,15H,3-11,14H2,1-2H3
InChIKeyABFHCYKILDXFKK-UHFFFAOYSA-N
MW364.47 g/mol
LogP0.68
Rot. Bonds5

About 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone

1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone (PubChem CID 57443031) has the molecular formula C18H29FN6O and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone
PubChem CID57443031
Molecular FormulaC18H29FN6O
Molecular Weight364.47 g/mol
Exact Mass364.24
IUPAC Name1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESCCC(C)N1CCN(C(=O)CN2CCN(c3ncc(F)cn3)CC2)CC1
InChIInChI=1S/C18H29FN6O/c1-3-15(2)23-8-10-24(11-9-23)17(26)14-22-4-6-25(7-5-22)18-20-12-16(19)13-21-18/h12-13,15H,3-11,14H2,1-2H3
InChIKeyABFHCYKILDXFKK-UHFFFAOYSA-N
XLogP0.68
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone (CID 57443031) is 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone is CCC(C)N1CCN(C(=O)CN2CCN(c3ncc(F)cn3)CC2)CC1.
What is the InChIKey of 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone?
The InChIKey is ABFHCYKILDXFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN6O/c1-3-15(2)23-8-10-24(11-9-23)17(26)14-22-4-6-25(7-5-22)18-20-12-16(19)13-21-18/h12-13,15H,3-11,14H2,1-2H3.
What are the key properties of 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone?
1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone has a molecular weight of 364.47 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 57443031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).