tert-butyl N-[6-[2-(tert-butylamino)-1-hydroxyethyl]-4-methylpyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C21H36N4O5 — CID 155461882

IUPACtert-butyl N-[6-[2-(tert-butylamino)-1-hydroxyethyl]-4-methylpyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cc(C(O)CNC(C)(C)C)nnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H36N4O5/c1-13-11-14(15(26)12-22-19(2,3)4)23-24-16(13)25(17(27)29-20(5,6)7)18(28)30-21(8,9)10/h11,15,22,26H,12H2,1-10H3
InChIKeyGKAPOTKCQFYAHZ-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.88
Rot. Bonds4

About tert-butyl N-[6-[2-(tert-butylamino)-1-hydroxyethyl]-4-methylpyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-[2-(tert-butylamino)-1-hydroxyethyl]-4-methylpyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 155461882) has the molecular formula C21H36N4O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is tert-butyl N-[6-[2-(tert-butylamino)-1-hydroxyethyl]-4-methylpyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[2-(tert-butylamino)-1-hydroxyethyl]-4-methylpyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID155461882
Molecular FormulaC21H36N4O5
Molecular Weight424.54 g/mol
Exact Mass424.27
IUPAC Nametert-butyl N-[6-[2-(tert-butylamino)-1-hydroxyethyl]-4-methylpyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cc(C(O)CNC(C)(C)C)nnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H36N4O5/c1-13-11-14(15(26)12-22-19(2,3)4)23-24-16(13)25(17(27)29-20(5,6)7)18(28)30-21(8,9)10/h11,15,22,26H,12H2,1-10H3
InChIKeyGKAPOTKCQFYAHZ-UHFFFAOYSA-N
XLogP3.88
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

CID 170598876
CID 170598876
CID 125451549
CID 125451549
CID 155461850
CID 155461850
CID 170406427
CID 170406427
CID 170598498
CID 170598498
CID 170598793
CID 170598793
CID 176895558
CID 176895558
CID 177159286
CID 177159286

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-(tert-butylamino)-1-hydroxyethyl]-4-methylpyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-[2-(tert-butylamino)-1-hydroxyethyl]-4-methylpyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 155461882) is tert-butyl N-[6-[2-(tert-butylamino)-1-hydroxyethyl]-4-methylpyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[2-(tert-butylamino)-1-hydroxyethyl]-4-methylpyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[2-(tert-butylamino)-1-hydroxyethyl]-4-methylpyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1cc(C(O)CNC(C)(C)C)nnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[2-(tert-butylamino)-1-hydroxyethyl]-4-methylpyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is GKAPOTKCQFYAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O5/c1-13-11-14(15(26)12-22-19(2,3)4)23-24-16(13)25(17(27)29-20(5,6)7)18(28)30-21(8,9)10/h11,15,22,26H,12H2,1-10H3.
What are the key properties of tert-butyl N-[6-[2-(tert-butylamino)-1-hydroxyethyl]-4-methylpyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-[2-(tert-butylamino)-1-hydroxyethyl]-4-methylpyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 424.54 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[2-(tert-butylamino)-1-hydroxyethyl]-4-methylpyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 155461882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).