1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone

C16H18N8O2 — CID 91797865

IUPAC1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone
SMILESO=C(COc1ccc2nncn2n1)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C16H18N8O2/c25-15(11-26-14-4-3-13-20-19-12-24(13)21-14)22-7-2-8-23(10-9-22)16-17-5-1-6-18-16/h1,3-6,12H,2,7-11H2
InChIKeyMCTSOYMABULXLW-UHFFFAOYSA-N
MW354.37 g/mol
LogP0.03
Rot. Bonds4

About 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone

1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone (PubChem CID 91797865) has the molecular formula C16H18N8O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone.

Molecular Properties

Compound Name1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone
PubChem CID91797865
Molecular FormulaC16H18N8O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone
SMILESO=C(COc1ccc2nncn2n1)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C16H18N8O2/c25-15(11-26-14-4-3-13-20-19-12-24(13)21-14)22-7-2-8-23(10-9-22)16-17-5-1-6-18-16/h1,3-6,12H,2,7-11H2
InChIKeyMCTSOYMABULXLW-UHFFFAOYSA-N
XLogP0.03
TPSA101.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 47072316
2-pyrimidin-2-yloxy-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 121086814
2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4816169
2-(2-iodophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 38880193
2-(2-hydroxyethoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110678248
1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone
CID 70755407
2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 2381168
2-morpholin-4-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 91833632
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-quinolin-8-yloxyethanone
CID 110855024
1-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone
CID 95136428
1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 91766622
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 2707510

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone?
The IUPAC name of 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone (CID 91797865) is 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone.
What is the SMILES notation for 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone?
The canonical SMILES for 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone is O=C(COc1ccc2nncn2n1)N1CCCN(c2ncccn2)CC1.
What is the InChIKey of 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone?
The InChIKey is MCTSOYMABULXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O2/c25-15(11-26-14-4-3-13-20-19-12-24(13)21-14)22-7-2-8-23(10-9-22)16-17-5-1-6-18-16/h1,3-6,12H,2,7-11H2.
What are the key properties of 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone?
1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone has a molecular weight of 354.37 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone is sourced from PubChem (CID 91797865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).