5-[8-(3-prop-2-ynylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

C₁₇H₁₆N₆O₂ — CID 157035090

About 5-[8-(3-prop-2-ynylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

5-[8-(3-prop-2-ynylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (PubChem CID 157035090) has the molecular formula C₁₇H₁₆N₆O₂ and a molecular weight of 336.36 g/mol. Its IUPAC name is 5-[8-(3-prop-2-ynylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[8-(3-prop-2-ynylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
• PubChem CID: 157035090
• Molecular Formula: C₁₇H₁₆N₆O₂
• Molecular Weight: 336.36 g/mol
• Exact Mass: 336.13
• IUPAC Name: 5-[8-(3-prop-2-ynylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
• SMILES: C#CCC1CCN(c2cc(-c3c[nH]c(=O)[nH]c3=O)nn3ccnc23)C1
• InChI: InChI=1S/C17H16N6O2/c1-2-3-11-4-6-22(10-11)14-8-13(21-23-7-5-18-15(14)23)12-9-19-17(25)20-16(12)24/h1,5,7-9,11H,3-4,6,10H2,(H2,19,20,24,25)
• InChIKey: FVFAQPTUOCHECH-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 99.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.36
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[8-(3-prop-2-ynylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?

The IUPAC name of 5-[8-(3-prop-2-ynylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (CID 157035090) is 5-[8-(3-prop-2-ynylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 5-[8-(3-prop-2-ynylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?

The canonical SMILES for 5-[8-(3-prop-2-ynylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is C#CCC1CCN(c2cc(-c3c[nH]c(=O)[nH]c3=O)nn3ccnc23)C1.

What is the InChIKey of 5-[8-(3-prop-2-ynylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?

The InChIKey is FVFAQPTUOCHECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-2-3-11-4-6-22(10-11)14-8-13(21-23-7-5-18-15(14)23)12-9-19-17(25)20-16(12)24/h1,5,7-9,11H,3-4,6,10H2,(H2,19,20,24,25).

What are the key properties of 5-[8-(3-prop-2-ynylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?

5-[8-(3-prop-2-ynylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 336.36 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-(3-prop-2-ynylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 157035090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157035090 — identifiers, structure, computed properties (public domain)

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