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

C13H21BrN4O4 — CID 104933135

IUPACtert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C13H21BrN4O4/c1-13(2,3)22-12(21)16-5-4-15-9-8-17-18(6-7-19)11(20)10(9)14/h8,15,19H,4-7H2,1-3H3,(H,16,21)
InChIKeyIKDOJPYIRAGTBW-UHFFFAOYSA-N
MW377.24 g/mol
LogP0.93
Rot. Bonds6

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

tert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate (PubChem CID 104933135) has the molecular formula C13H21BrN4O4 and a molecular weight of 377.24 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate
PubChem CID104933135
Molecular FormulaC13H21BrN4O4
Molecular Weight377.24 g/mol
Exact Mass376.07
IUPAC Nametert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C13H21BrN4O4/c1-13(2,3)22-12(21)16-5-4-15-9-8-17-18(6-7-19)11(20)10(9)14/h8,15,19H,4-7H2,1-3H3,(H,16,21)
InChIKeyIKDOJPYIRAGTBW-UHFFFAOYSA-N
XLogP0.93
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate
CID 104933125
3-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-2,2-dimethylpropanamide
CID 106277890
4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114442007
4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one
CID 114442593
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-methylcyclohexyl)ethylamino]pyridazin-3-one
CID 114438524
4-bromo-2-(2-hydroxyethyl)-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325980
2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea
CID 114441212
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one
CID 114434954
3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea
CID 114441187
N-[2-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]ethyl]cyclopropanecarboxamide
CID 114442437
4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114443989
4-bromo-2-(2-hydroxyethyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435163

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate (CID 104933135) is tert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1cnn(CCO)c(=O)c1Br.
What is the InChIKey of tert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate?
The InChIKey is IKDOJPYIRAGTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O4/c1-13(2,3)22-12(21)16-5-4-15-9-8-17-18(6-7-19)11(20)10(9)14/h8,15,19H,4-7H2,1-3H3,(H,16,21).
What are the key properties of tert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate has a molecular weight of 377.24 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 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-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 104933135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).