5-[8-[2,2-difluoroethyl-[(4-ethylphenyl)methyl]amino]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

C21H22F2N6O2 — CID 171368855

IUPAC5-[8-[2,2-difluoroethyl-[(4-ethylphenyl)methyl]amino]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESCCc1ccc(CN(CC(F)F)c2cc(C3CNC(=O)NC3=O)nn3ccnc23)cc1
InChIInChI=1S/C21H22F2N6O2/c1-2-13-3-5-14(6-4-13)11-28(12-18(22)23)17-9-16(27-29-8-7-24-19(17)29)15-10-25-21(31)26-20(15)30/h3-9,15,18H,2,10-12H2,1H3,(H2,25,26,30,31)
InChIKeyAGWIGWZBJQWKHJ-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.49
Rot. Bonds7

About 5-[8-[2,2-difluoroethyl-[(4-ethylphenyl)methyl]amino]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

5-[8-[2,2-difluoroethyl-[(4-ethylphenyl)methyl]amino]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368855) has the molecular formula C21H22F2N6O2 and a molecular weight of 428.44 g/mol. Its IUPAC name is 5-[8-[2,2-difluoroethyl-[(4-ethylphenyl)methyl]amino]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[8-[2,2-difluoroethyl-[(4-ethylphenyl)methyl]amino]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID171368855
Molecular FormulaC21H22F2N6O2
Molecular Weight428.44 g/mol
Exact Mass428.18
IUPAC Name5-[8-[2,2-difluoroethyl-[(4-ethylphenyl)methyl]amino]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
SMILESCCc1ccc(CN(CC(F)F)c2cc(C3CNC(=O)NC3=O)nn3ccnc23)cc1
InChIInChI=1S/C21H22F2N6O2/c1-2-13-3-5-14(6-4-13)11-28(12-18(22)23)17-9-16(27-29-8-7-24-19(17)29)15-10-25-21(31)26-20(15)30/h3-9,15,18H,2,10-12H2,1H3,(H2,25,26,30,31)
InChIKeyAGWIGWZBJQWKHJ-UHFFFAOYSA-N
XLogP2.49
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[2,2-difluoroethyl-[(4-ethylphenyl)methyl]amino]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[8-[2,2-difluoroethyl-[(4-ethylphenyl)methyl]amino]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368855) is 5-[8-[2,2-difluoroethyl-[(4-ethylphenyl)methyl]amino]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-[8-[2,2-difluoroethyl-[(4-ethylphenyl)methyl]amino]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[8-[2,2-difluoroethyl-[(4-ethylphenyl)methyl]amino]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is CCc1ccc(CN(CC(F)F)c2cc(C3CNC(=O)NC3=O)nn3ccnc23)cc1.
What is the InChIKey of 5-[8-[2,2-difluoroethyl-[(4-ethylphenyl)methyl]amino]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is AGWIGWZBJQWKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O2/c1-2-13-3-5-14(6-4-13)11-28(12-18(22)23)17-9-16(27-29-8-7-24-19(17)29)15-10-25-21(31)26-20(15)30/h3-9,15,18H,2,10-12H2,1H3,(H2,25,26,30,31).
What are the key properties of 5-[8-[2,2-difluoroethyl-[(4-ethylphenyl)methyl]amino]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?
5-[8-[2,2-difluoroethyl-[(4-ethylphenyl)methyl]amino]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 428.44 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[2,2-difluoroethyl-[(4-ethylphenyl)methyl]amino]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).