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

C17H16N6O2 — CID 157035090

IUPAC5-[8-(3-prop-2-ynylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESC#CCC1CCN(c2cc(-c3c[nH]c(=O)[nH]c3=O)nn3ccnc23)C1
InChIInChI=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)
InChIKeyFVFAQPTUOCHECH-UHFFFAOYSA-N
MW336.36 g/mol
LogP0.62
Rot. Bonds3

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 Name5-[8-(3-prop-2-ynylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
PubChem CID157035090
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name5-[8-(3-prop-2-ynylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESC#CCC1CCN(c2cc(-c3c[nH]c(=O)[nH]c3=O)nn3ccnc23)C1
InChIInChI=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)
InChIKeyFVFAQPTUOCHECH-UHFFFAOYSA-N
XLogP0.62
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).