methyl 3-[[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]amino]benzoate

C17H20N4O3 — CID 113049402

IUPACmethyl 3-[[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(NC(=O)C(C)(C)C)nn2)c1
InChIInChI=1S/C17H20N4O3/c1-17(2,3)16(23)19-14-9-8-13(20-21-14)18-12-7-5-6-11(10-12)15(22)24-4/h5-10H,1-4H3,(H,18,20)(H,19,21,23)
InChIKeyNBEKVNDPYSBLJL-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.99
Rot. Bonds4

About methyl 3-[[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]amino]benzoate

methyl 3-[[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]amino]benzoate (PubChem CID 113049402) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 3-[[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]amino]benzoate
PubChem CID113049402
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namemethyl 3-[[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(NC(=O)C(C)(C)C)nn2)c1
InChIInChI=1S/C17H20N4O3/c1-17(2,3)16(23)19-14-9-8-13(20-21-14)18-12-7-5-6-11(10-12)15(22)24-4/h5-10H,1-4H3,(H,18,20)(H,19,21,23)
InChIKeyNBEKVNDPYSBLJL-UHFFFAOYSA-N
XLogP2.99
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(3-acetylanilino)pyridazin-3-yl]-2,2-dimethylpropanamide
CID 113049047
methyl 3-[[6-(cyclobutanecarbonylamino)pyridazin-3-yl]amino]benzoate
CID 113049442
methyl 3-[[6-[(2-methoxybenzoyl)amino]pyridazin-3-yl]amino]benzoate
CID 113049413
methyl 3-[[6-(phenylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109126698
methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109129789
methyl 3-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate
CID 113049450
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128785
methyl 3-[[6-(diethylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109124468
N-[6-(4-acetylanilino)pyridazin-3-yl]-2,2-dimethylpropanamide
CID 113049129
methyl 3-[[6-(4-chloroanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109128748
methyl 3-[[6-[(3,4-difluorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109129957
methyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127560

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]amino]benzoate (CID 113049402) is methyl 3-[[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]amino]benzoate is COC(=O)c1cccc(Nc2ccc(NC(=O)C(C)(C)C)nn2)c1.
What is the InChIKey of methyl 3-[[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]amino]benzoate?
The InChIKey is NBEKVNDPYSBLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-17(2,3)16(23)19-14-9-8-13(20-21-14)18-12-7-5-6-11(10-12)15(22)24-4/h5-10H,1-4H3,(H,18,20)(H,19,21,23).
What are the key properties of methyl 3-[[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]amino]benzoate?
methyl 3-[[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]amino]benzoate has a molecular weight of 328.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]amino]benzoate is sourced from PubChem (CID 113049402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).