1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium

C₁₃H₂₆N₃+ — CID 140659230

About 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium

1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium (PubChem CID 140659230) has the molecular formula C₁₃H₂₆N₃+ and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium.

Molecular Properties

• Compound Name: 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
• PubChem CID: 140659230
• Molecular Formula: C₁₃H₂₆N₃+
• Molecular Weight: 224.37 g/mol
• Exact Mass: 224.21
• IUPAC Name: 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium
• SMILES: CC(C)(C)CCN1CCC[N+]2=C1NCCC2
• InChI: InChI=1S/C13H25N3/c1-13(2,3)6-11-16-10-5-9-15-8-4-7-14-12(15)16/h4-11H2,1-3H3/p+1
• InChIKey: KGAPXSZTHRAAFU-UHFFFAOYSA-O
• XLogP: 1.49
• TPSA: 18.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	224.37
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?

The IUPAC name of 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium (CID 140659230) is 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium.

What is the SMILES notation for 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?

The canonical SMILES for 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium is CC(C)(C)CCN1CCC[N+]2=C1NCCC2.

What is the InChIKey of 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?

The InChIKey is KGAPXSZTHRAAFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25N3/c1-13(2,3)6-11-16-10-5-9-15-8-4-7-14-12(15)16/h4-11H2,1-3H3/p+1.

What are the key properties of 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium?

1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium has a molecular weight of 224.37 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-dimethylbutyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-5-ium is sourced from PubChem (CID 140659230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140659230 — identifiers, structure, computed properties (public domain)

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