3-[[4-(azepan-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one

C14H19N7O2 — CID 29139852

IUPAC3-[[4-(azepan-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one
SMILESCNc1nc(Oc2ccc(=O)[nH]n2)nc(N2CCCCCC2)n1
InChIInChI=1S/C14H19N7O2/c1-15-12-16-13(21-8-4-2-3-5-9-21)18-14(17-12)23-11-7-6-10(22)19-20-11/h6-7H,2-5,8-9H2,1H3,(H,19,22)(H,15,16,17,18)
InChIKeyCFQXJOKMWGESOV-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.17
Rot. Bonds4

About 3-[[4-(azepan-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one

3-[[4-(azepan-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one (PubChem CID 29139852) has the molecular formula C14H19N7O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-[[4-(azepan-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[4-(azepan-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one
PubChem CID29139852
Molecular FormulaC14H19N7O2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name3-[[4-(azepan-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one
SMILESCNc1nc(Oc2ccc(=O)[nH]n2)nc(N2CCCCCC2)n1
InChIInChI=1S/C14H19N7O2/c1-15-12-16-13(21-8-4-2-3-5-9-21)18-14(17-12)23-11-7-6-10(22)19-20-11/h6-7H,2-5,8-9H2,1H3,(H,19,22)(H,15,16,17,18)
InChIKeyCFQXJOKMWGESOV-UHFFFAOYSA-N
XLogP1.17
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(azepan-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one?
The IUPAC name of 3-[[4-(azepan-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one (CID 29139852) is 3-[[4-(azepan-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[4-(azepan-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one?
The canonical SMILES for 3-[[4-(azepan-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one is CNc1nc(Oc2ccc(=O)[nH]n2)nc(N2CCCCCC2)n1.
What is the InChIKey of 3-[[4-(azepan-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one?
The InChIKey is CFQXJOKMWGESOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O2/c1-15-12-16-13(21-8-4-2-3-5-9-21)18-14(17-12)23-11-7-6-10(22)19-20-11/h6-7H,2-5,8-9H2,1H3,(H,19,22)(H,15,16,17,18).
What are the key properties of 3-[[4-(azepan-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one?
3-[[4-(azepan-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one has a molecular weight of 317.35 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(azepan-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one is sourced from PubChem (CID 29139852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).