6-[[4-(tert-butylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one

C13H18N6O3 — CID 3590596

IUPAC6-[[4-(tert-butylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one
SMILESCOc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(C)n2)n1
InChIInChI=1S/C13H18N6O3/c1-13(2,3)17-10-14-11(21-5)16-12(15-10)22-8-6-7-9(20)19(4)18-8/h6-7H,1-5H3,(H,14,15,16,17)
InChIKeyDBDJBYXEWXKSEH-UHFFFAOYSA-N
MW306.33 g/mol
LogP0.98
Rot. Bonds4

About 6-[[4-(tert-butylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one

6-[[4-(tert-butylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one (PubChem CID 3590596) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is 6-[[4-(tert-butylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[[4-(tert-butylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one
PubChem CID3590596
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC Name6-[[4-(tert-butylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one
SMILESCOc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(C)n2)n1
InChIInChI=1S/C13H18N6O3/c1-13(2,3)17-10-14-11(21-5)16-12(15-10)22-8-6-7-9(20)19(4)18-8/h6-7H,1-5H3,(H,14,15,16,17)
InChIKeyDBDJBYXEWXKSEH-UHFFFAOYSA-N
XLogP0.98
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(tert-butylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
The IUPAC name of 6-[[4-(tert-butylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one (CID 3590596) is 6-[[4-(tert-butylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[[4-(tert-butylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[[4-(tert-butylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one is COc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(C)n2)n1.
What is the InChIKey of 6-[[4-(tert-butylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
The InChIKey is DBDJBYXEWXKSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-13(2,3)17-10-14-11(21-5)16-12(15-10)22-8-6-7-9(20)19(4)18-8/h6-7H,1-5H3,(H,14,15,16,17).
What are the key properties of 6-[[4-(tert-butylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
6-[[4-(tert-butylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one has a molecular weight of 306.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(tert-butylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one is sourced from PubChem (CID 3590596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).