2-(1,4-dioxan-2-ylmethyl)-5-piperazin-1-ylpyridazin-3-one

C13H20N4O3 — CID 72842895

IUPAC2-(1,4-dioxan-2-ylmethyl)-5-piperazin-1-ylpyridazin-3-one
SMILESO=c1cc(N2CCNCC2)cnn1CC1COCCO1
InChIInChI=1S/C13H20N4O3/c18-13-7-11(16-3-1-14-2-4-16)8-15-17(13)9-12-10-19-5-6-20-12/h7-8,12,14H,1-6,9-10H2
InChIKeyVLEVJHUHRAKIRU-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.93
Rot. Bonds3

About 2-(1,4-dioxan-2-ylmethyl)-5-piperazin-1-ylpyridazin-3-one

2-(1,4-dioxan-2-ylmethyl)-5-piperazin-1-ylpyridazin-3-one (PubChem CID 72842895) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethyl)-5-piperazin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethyl)-5-piperazin-1-ylpyridazin-3-one
PubChem CID72842895
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-(1,4-dioxan-2-ylmethyl)-5-piperazin-1-ylpyridazin-3-one
SMILESO=c1cc(N2CCNCC2)cnn1CC1COCCO1
InChIInChI=1S/C13H20N4O3/c18-13-7-11(16-3-1-14-2-4-16)8-15-17(13)9-12-10-19-5-6-20-12/h7-8,12,14H,1-6,9-10H2
InChIKeyVLEVJHUHRAKIRU-UHFFFAOYSA-N
XLogP-0.93
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethyl)-5-piperazin-1-ylpyridazin-3-one?
The IUPAC name of 2-(1,4-dioxan-2-ylmethyl)-5-piperazin-1-ylpyridazin-3-one (CID 72842895) is 2-(1,4-dioxan-2-ylmethyl)-5-piperazin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethyl)-5-piperazin-1-ylpyridazin-3-one?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethyl)-5-piperazin-1-ylpyridazin-3-one is O=c1cc(N2CCNCC2)cnn1CC1COCCO1.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethyl)-5-piperazin-1-ylpyridazin-3-one?
The InChIKey is VLEVJHUHRAKIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c18-13-7-11(16-3-1-14-2-4-16)8-15-17(13)9-12-10-19-5-6-20-12/h7-8,12,14H,1-6,9-10H2.
What are the key properties of 2-(1,4-dioxan-2-ylmethyl)-5-piperazin-1-ylpyridazin-3-one?
2-(1,4-dioxan-2-ylmethyl)-5-piperazin-1-ylpyridazin-3-one has a molecular weight of 280.33 g/mol, XLogP of -0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethyl)-5-piperazin-1-ylpyridazin-3-one is sourced from PubChem (CID 72842895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).