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

C13H18N6O2S — CID 1087196

IUPAC6-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one
SMILESCSc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(C)n2)n1
InChIInChI=1S/C13H18N6O2S/c1-13(2,3)17-10-14-11(16-12(15-10)22-5)21-8-6-7-9(20)19(4)18-8/h6-7H,1-5H3,(H,14,15,16,17)
InChIKeyLCJASGCWXCQMSY-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.69
Rot. Bonds4

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

6-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one (PubChem CID 1087196) has the molecular formula C13H18N6O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is 6-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one
PubChem CID1087196
Molecular FormulaC13H18N6O2S
Molecular Weight322.39 g/mol
Exact Mass322.12
IUPAC Name6-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one
SMILESCSc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(C)n2)n1
InChIInChI=1S/C13H18N6O2S/c1-13(2,3)17-10-14-11(16-12(15-10)22-5)21-8-6-7-9(20)19(4)18-8/h6-7H,1-5H3,(H,14,15,16,17)
InChIKeyLCJASGCWXCQMSY-UHFFFAOYSA-N
XLogP1.69
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.69
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-methylsulfanyl-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
The IUPAC name of 6-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one (CID 1087196) is 6-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one is CSc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(C)n2)n1.
What is the InChIKey of 6-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
The InChIKey is LCJASGCWXCQMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2S/c1-13(2,3)17-10-14-11(16-12(15-10)22-5)21-8-6-7-9(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-methylsulfanyl-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
6-[[4-(tert-butylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one has a molecular weight of 322.39 g/mol, XLogP of 1.69, 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-methylsulfanyl-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one is sourced from PubChem (CID 1087196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).