tert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate

C14H23BrN4O4 — CID 104933125

IUPACtert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate
SMILESCOCCn1ncc(NCCNC(=O)OC(C)(C)C)c(Br)c1=O
InChIInChI=1S/C14H23BrN4O4/c1-14(2,3)23-13(21)17-6-5-16-10-9-18-19(7-8-22-4)12(20)11(10)15/h9,16H,5-8H2,1-4H3,(H,17,21)
InChIKeyJPXSRUKVWHGNJP-UHFFFAOYSA-N
MW391.27 g/mol
LogP1.59
Rot. Bonds7

About tert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate (PubChem CID 104933125) has the molecular formula C14H23BrN4O4 and a molecular weight of 391.27 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate
PubChem CID104933125
Molecular FormulaC14H23BrN4O4
Molecular Weight391.27 g/mol
Exact Mass390.09
IUPAC Nametert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate
SMILESCOCCn1ncc(NCCNC(=O)OC(C)(C)C)c(Br)c1=O
InChIInChI=1S/C14H23BrN4O4/c1-14(2,3)23-13(21)17-6-5-16-10-9-18-19(7-8-22-4)12(20)11(10)15/h9,16H,5-8H2,1-4H3,(H,17,21)
InChIKeyJPXSRUKVWHGNJP-UHFFFAOYSA-N
XLogP1.59
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate
CID 104933135
4-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]butanamide
CID 114433893
3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N-propylpropanamide
CID 114436554
methyl 2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]acetate
CID 114432347
3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide
CID 106278313
4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one
CID 114443473
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 106177918
4-bromo-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 106248235
4-bromo-2-(2-methoxyethyl)-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyridazin-3-one
CID 102913926
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114437190
4-bromo-2-[2-(dimethylamino)ethyl]-5-[2-(2-methoxyethylamino)ethylamino]pyridazin-3-one
CID 114447121
tert-butyl N-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]ethyl]carbamate
CID 115735732

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate (CID 104933125) is tert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate is COCCn1ncc(NCCNC(=O)OC(C)(C)C)c(Br)c1=O.
What is the InChIKey of tert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate?
The InChIKey is JPXSRUKVWHGNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O4/c1-14(2,3)23-13(21)17-6-5-16-10-9-18-19(7-8-22-4)12(20)11(10)15/h9,16H,5-8H2,1-4H3,(H,17,21).
What are the key properties of tert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate has a molecular weight of 391.27 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 104933125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).