1-[8-(6-methylpyridazin-3-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-3-pyrimidin-5-ylpropan-1-one

C20H26N6O2 — CID 131682087

About 1-[8-(6-methylpyridazin-3-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-3-pyrimidin-5-ylpropan-1-one

1-[8-(6-methylpyridazin-3-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-3-pyrimidin-5-ylpropan-1-one (PubChem CID 131682087) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-[8-(6-methylpyridazin-3-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-3-pyrimidin-5-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[8-(6-methylpyridazin-3-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-3-pyrimidin-5-ylpropan-1-one
• PubChem CID: 131682087
• Molecular Formula: C20H26N6O2
• Molecular Weight: 382.47 g/mol
• Exact Mass: 382.21
• IUPAC Name: 1-[8-(6-methylpyridazin-3-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-3-pyrimidin-5-ylpropan-1-one
• SMILES: Cc1ccc(N2CCCC3(CN(C(=O)CCc4cncnc4)CCO3)C2)nn1
• InChI: InChI=1S/C20H26N6O2/c1-16-3-5-18(24-23-16)25-8-2-7-20(13-25)14-26(9-10-28-20)19(27)6-4-17-11-21-15-22-12-17/h3,5,11-12,15H,2,4,6-10,13-14H2,1H3
• InChIKey: FITXVGUYVSKVDS-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 84.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.47
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[8-(6-methylpyridazin-3-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-3-pyrimidin-5-ylpropan-1-one?

The IUPAC name of 1-[8-(6-methylpyridazin-3-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-3-pyrimidin-5-ylpropan-1-one (CID 131682087) is 1-[8-(6-methylpyridazin-3-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-3-pyrimidin-5-ylpropan-1-one.

What is the SMILES notation for 1-[8-(6-methylpyridazin-3-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-3-pyrimidin-5-ylpropan-1-one?

The canonical SMILES for 1-[8-(6-methylpyridazin-3-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-3-pyrimidin-5-ylpropan-1-one is Cc1ccc(N2CCCC3(CN(C(=O)CCc4cncnc4)CCO3)C2)nn1.

What is the InChIKey of 1-[8-(6-methylpyridazin-3-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-3-pyrimidin-5-ylpropan-1-one?

The InChIKey is FITXVGUYVSKVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-16-3-5-18(24-23-16)25-8-2-7-20(13-25)14-26(9-10-28-20)19(27)6-4-17-11-21-15-22-12-17/h3,5,11-12,15H,2,4,6-10,13-14H2,1H3.

What are the key properties of 1-[8-(6-methylpyridazin-3-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-3-pyrimidin-5-ylpropan-1-one?

1-[8-(6-methylpyridazin-3-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-3-pyrimidin-5-ylpropan-1-one has a molecular weight of 382.47 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(6-methylpyridazin-3-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-3-pyrimidin-5-ylpropan-1-one is sourced from PubChem (CID 131682087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).