3-(6,9-diazaspiro[4.5]decan-6-ylmethyl)pyrimido[1,2-b]pyridazin-4-one

C16H21N5O — CID 176681745

IUPAC3-(6,9-diazaspiro[4.5]decan-6-ylmethyl)pyrimido[1,2-b]pyridazin-4-one
SMILESO=c1c(CN2CCNCC23CCCC3)cnc2cccnn12
InChIInChI=1S/C16H21N5O/c22-15-13(10-18-14-4-3-7-19-21(14)15)11-20-9-8-17-12-16(20)5-1-2-6-16/h3-4,7,10,17H,1-2,5-6,8-9,11-12H2
InChIKeyNMGHECIRIPIQOU-UHFFFAOYSA-N
MW299.38 g/mol
LogP0.81
Rot. Bonds2

About 3-(6,9-diazaspiro[4.5]decan-6-ylmethyl)pyrimido[1,2-b]pyridazin-4-one

3-(6,9-diazaspiro[4.5]decan-6-ylmethyl)pyrimido[1,2-b]pyridazin-4-one (PubChem CID 176681745) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-(6,9-diazaspiro[4.5]decan-6-ylmethyl)pyrimido[1,2-b]pyridazin-4-one.

Molecular Properties

Compound Name3-(6,9-diazaspiro[4.5]decan-6-ylmethyl)pyrimido[1,2-b]pyridazin-4-one
PubChem CID176681745
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name3-(6,9-diazaspiro[4.5]decan-6-ylmethyl)pyrimido[1,2-b]pyridazin-4-one
SMILESO=c1c(CN2CCNCC23CCCC3)cnc2cccnn12
InChIInChI=1S/C16H21N5O/c22-15-13(10-18-14-4-3-7-19-21(14)15)11-20-9-8-17-12-16(20)5-1-2-6-16/h3-4,7,10,17H,1-2,5-6,8-9,11-12H2
InChIKeyNMGHECIRIPIQOU-UHFFFAOYSA-N
XLogP0.81
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6,9-diazaspiro[4.5]decan-6-ylmethyl)pyrimido[1,2-b]pyridazin-4-one?
The IUPAC name of 3-(6,9-diazaspiro[4.5]decan-6-ylmethyl)pyrimido[1,2-b]pyridazin-4-one (CID 176681745) is 3-(6,9-diazaspiro[4.5]decan-6-ylmethyl)pyrimido[1,2-b]pyridazin-4-one.
What is the SMILES notation for 3-(6,9-diazaspiro[4.5]decan-6-ylmethyl)pyrimido[1,2-b]pyridazin-4-one?
The canonical SMILES for 3-(6,9-diazaspiro[4.5]decan-6-ylmethyl)pyrimido[1,2-b]pyridazin-4-one is O=c1c(CN2CCNCC23CCCC3)cnc2cccnn12.
What is the InChIKey of 3-(6,9-diazaspiro[4.5]decan-6-ylmethyl)pyrimido[1,2-b]pyridazin-4-one?
The InChIKey is NMGHECIRIPIQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c22-15-13(10-18-14-4-3-7-19-21(14)15)11-20-9-8-17-12-16(20)5-1-2-6-16/h3-4,7,10,17H,1-2,5-6,8-9,11-12H2.
What are the key properties of 3-(6,9-diazaspiro[4.5]decan-6-ylmethyl)pyrimido[1,2-b]pyridazin-4-one?
3-(6,9-diazaspiro[4.5]decan-6-ylmethyl)pyrimido[1,2-b]pyridazin-4-one has a molecular weight of 299.38 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,9-diazaspiro[4.5]decan-6-ylmethyl)pyrimido[1,2-b]pyridazin-4-one is sourced from PubChem (CID 176681745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).