methyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate

C17H20N4O4 — CID 113049504

IUPACmethyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(NC(=O)OC(C)(C)C)nn2)cc1
InChIInChI=1S/C17H20N4O4/c1-17(2,3)25-16(23)19-14-10-9-13(20-21-14)18-12-7-5-11(6-8-12)15(22)24-4/h5-10H,1-4H3,(H,18,20)(H,19,21,23)
InChIKeyRCXVRRLFIDDADG-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.35
Rot. Bonds4

About methyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate

methyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate (PubChem CID 113049504) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is methyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate
PubChem CID113049504
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Namemethyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(NC(=O)OC(C)(C)C)nn2)cc1
InChIInChI=1S/C17H20N4O4/c1-17(2,3)25-16(23)19-14-10-9-13(20-21-14)18-12-7-5-11(6-8-12)15(22)24-4/h5-10H,1-4H3,(H,18,20)(H,19,21,23)
InChIKeyRCXVRRLFIDDADG-UHFFFAOYSA-N
XLogP3.35
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate with MolForge

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Related Compounds

tert-butyl N-[6-(4-ethylanilino)pyridazin-3-yl]carbamate
CID 113046746
tert-butyl N-[6-[4-(dimethylamino)anilino]pyridazin-3-yl]carbamate
CID 113049625
methyl N-[6-(4-acetylanilino)pyridazin-3-yl]carbamate
CID 113049175
methyl 4-[[6-(butanoylamino)pyridazin-3-yl]amino]benzoate
CID 113049458
methyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate
CID 113049466
methyl 4-[[6-[[2-(4-methylphenyl)acetyl]amino]pyridazin-3-yl]amino]benzoate
CID 113049499
tert-butyl N-(6-chloropyridazin-3-yl)carbamate
CID 57415766
methyl 4-[[6-[[2-(3-methylphenyl)acetyl]amino]pyridazin-3-yl]amino]benzoate
CID 113049498
methyl 4-[[6-[[2-(2-methylphenyl)acetyl]amino]pyridazin-3-yl]amino]benzoate
CID 113049497
methyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate
CID 112988623
N-[6-(4-acetylanilino)pyridazin-3-yl]-2,2-dimethylpropanamide
CID 113049129
methyl 2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate
CID 146241727

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate (CID 113049504) is methyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate is COC(=O)c1ccc(Nc2ccc(NC(=O)OC(C)(C)C)nn2)cc1.
What is the InChIKey of methyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate?
The InChIKey is RCXVRRLFIDDADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-17(2,3)25-16(23)19-14-10-9-13(20-21-14)18-12-7-5-11(6-8-12)15(22)24-4/h5-10H,1-4H3,(H,18,20)(H,19,21,23).
What are the key properties of methyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate?
methyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate has a molecular weight of 344.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate is sourced from PubChem (CID 113049504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).