methyl 6-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate

C13H20N4O3 — CID 115609127

IUPACmethyl 6-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(NCCC(=O)NC(C)(C)C)nn1
InChIInChI=1S/C13H20N4O3/c1-13(2,3)15-11(18)7-8-14-10-6-5-9(16-17-10)12(19)20-4/h5-6H,7-8H2,1-4H3,(H,14,17)(H,15,18)
InChIKeyCYESKLDDXSGXGX-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.98
Rot. Bonds5

About methyl 6-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate

methyl 6-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate (PubChem CID 115609127) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl 6-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate
PubChem CID115609127
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Namemethyl 6-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(NCCC(=O)NC(C)(C)C)nn1
InChIInChI=1S/C13H20N4O3/c1-13(2,3)15-11(18)7-8-14-10-6-5-9(16-17-10)12(19)20-4/h5-6H,7-8H2,1-4H3,(H,14,17)(H,15,18)
InChIKeyCYESKLDDXSGXGX-UHFFFAOYSA-N
XLogP0.98
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate 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

methyl 6-[[3-(methylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate
CID 60968294
6-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridazine-3-carboxamide
CID 112695977
6-[[3-(tert-butylamino)-3-oxopropyl]amino]-N-methylpyridazine-3-carboxamide
CID 115669069
methyl 6-(butylamino)pyridazine-3-carboxylate
CID 24820196
methyl 6-(hexylamino)pyridazine-3-carboxylate
CID 60980718
methyl 6-[(2-methoxy-2-methylpropyl)amino]pyridazine-3-carboxylate
CID 113244113
methyl 6-[3-(dimethylamino)propylamino]pyridazine-3-carboxylate
CID 60792902
methyl 6-(3-methylsulfinylpropylamino)pyridazine-3-carboxylate
CID 115631415
methyl 6-[3-(diethylamino)propylamino]pyridazine-3-carboxylate
CID 60792604
methyl 6-[2-(2-methylpropoxy)ethylamino]pyridazine-3-carboxylate
CID 115586284
methyl 6-(prop-2-enylamino)pyridazine-3-carboxylate
CID 60980581
methyl 6-(2,2-dimethoxyethylamino)pyridazine-3-carboxylate
CID 107390127

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate (CID 115609127) is methyl 6-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate is COC(=O)c1ccc(NCCC(=O)NC(C)(C)C)nn1.
What is the InChIKey of methyl 6-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate?
The InChIKey is CYESKLDDXSGXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-13(2,3)15-11(18)7-8-14-10-6-5-9(16-17-10)12(19)20-4/h5-6H,7-8H2,1-4H3,(H,14,17)(H,15,18).
What are the key properties of methyl 6-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate?
methyl 6-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-(tert-butylamino)-3-oxopropyl]amino]pyridazine-3-carboxylate is sourced from PubChem (CID 115609127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).