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

C15H21N7O2 — CID 27378976

IUPAC6-[[4-(tert-butylamino)-6-(cyclopropylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one
SMILESCn1nc(Oc2nc(NC3CC3)nc(NC(C)(C)C)n2)ccc1=O
InChIInChI=1S/C15H21N7O2/c1-15(2,3)20-13-17-12(16-9-5-6-9)18-14(19-13)24-10-7-8-11(23)22(4)21-10/h7-9H,5-6H2,1-4H3,(H2,16,17,18,19,20)
InChIKeyKQQWAVHKSFPANY-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.54
Rot. Bonds5

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

6-[[4-(tert-butylamino)-6-(cyclopropylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one (PubChem CID 27378976) has the molecular formula C15H21N7O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 6-[[4-(tert-butylamino)-6-(cyclopropylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[[4-(tert-butylamino)-6-(cyclopropylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one
PubChem CID27378976
Molecular FormulaC15H21N7O2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name6-[[4-(tert-butylamino)-6-(cyclopropylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one
SMILESCn1nc(Oc2nc(NC3CC3)nc(NC(C)(C)C)n2)ccc1=O
InChIInChI=1S/C15H21N7O2/c1-15(2,3)20-13-17-12(16-9-5-6-9)18-14(19-13)24-10-7-8-11(23)22(4)21-10/h7-9H,5-6H2,1-4H3,(H2,16,17,18,19,20)
InChIKeyKQQWAVHKSFPANY-UHFFFAOYSA-N
XLogP1.54
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[4-(tert-butylamino)-6-(cyclopropylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(tert-butylamino)-6-(cyclopropylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
The IUPAC name of 6-[[4-(tert-butylamino)-6-(cyclopropylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one (CID 27378976) is 6-[[4-(tert-butylamino)-6-(cyclopropylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[[4-(tert-butylamino)-6-(cyclopropylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[[4-(tert-butylamino)-6-(cyclopropylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one is Cn1nc(Oc2nc(NC3CC3)nc(NC(C)(C)C)n2)ccc1=O.
What is the InChIKey of 6-[[4-(tert-butylamino)-6-(cyclopropylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
The InChIKey is KQQWAVHKSFPANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O2/c1-15(2,3)20-13-17-12(16-9-5-6-9)18-14(19-13)24-10-7-8-11(23)22(4)21-10/h7-9H,5-6H2,1-4H3,(H2,16,17,18,19,20).
What are the key properties of 6-[[4-(tert-butylamino)-6-(cyclopropylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
6-[[4-(tert-butylamino)-6-(cyclopropylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one has a molecular weight of 331.38 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(tert-butylamino)-6-(cyclopropylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one is sourced from PubChem (CID 27378976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).