Cyclopropylmethyl 2-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]acetate

C₂₀H₂₀F₂N₆O₄ — CID 157032257

About Cyclopropylmethyl 2-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]acetate

Cyclopropylmethyl 2-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]acetate (PubChem CID 157032257) has the molecular formula C₂₀H₂₀F₂N₆O₄ and a molecular weight of 446.41 g/mol. Its IUPAC name is cyclopropylmethyl 2-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: Cyclopropylmethyl 2-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]acetate
• PubChem CID: 157032257
• Molecular Formula: C₂₀H₂₀F₂N₆O₄
• Molecular Weight: 446.41 g/mol
• Exact Mass: 446.15
• IUPAC Name: cyclopropylmethyl 2-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]acetate
• SMILES: O=C(CC1CN(c2cc(-c3c[nH]c(=O)[nH]c3=O)nn3ccnc23)CC1(F)F)OCC1CC1
• InChI: InChI=1S/C20H20F2N6O4/c21-20(22)10-27(8-12(20)5-16(29)32-9-11-1-2-11)15-6-14(26-28-4-3-23-17(15)28)13-7-24-19(31)25-18(13)30/h3-4,6-7,11-12H,1-2,5,8-10H2,(H2,24,25,30,31)
• InChIKey: LIUHPAZBFASMCU-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 125.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.41
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Cyclopropylmethyl 2-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]acetate?

The IUPAC name of Cyclopropylmethyl 2-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]acetate (CID 157032257) is cyclopropylmethyl 2-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]acetate.

What is the SMILES notation for Cyclopropylmethyl 2-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]acetate?

The canonical SMILES for Cyclopropylmethyl 2-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]acetate is O=C(CC1CN(c2cc(-c3c[nH]c(=O)[nH]c3=O)nn3ccnc23)CC1(F)F)OCC1CC1.

What is the InChIKey of Cyclopropylmethyl 2-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]acetate?

The InChIKey is LIUHPAZBFASMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O4/c21-20(22)10-27(8-12(20)5-16(29)32-9-11-1-2-11)15-6-14(26-28-4-3-23-17(15)28)13-7-24-19(31)25-18(13)30/h3-4,6-7,11-12H,1-2,5,8-10H2,(H2,24,25,30,31).

What are the key properties of Cyclopropylmethyl 2-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]acetate?

Cyclopropylmethyl 2-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]acetate has a molecular weight of 446.41 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Cyclopropylmethyl 2-[1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]acetate is sourced from PubChem (CID 157032257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157032257 — identifiers, structure, computed properties (public domain)

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