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

C17H20N4O3 — CID 109111297

IUPACmethyl 3-[[6-(2-methylpropylcarbamoyl)pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(C(=O)NCC(C)C)nn2)c1
InChIInChI=1S/C17H20N4O3/c1-11(2)10-18-16(22)14-7-8-15(21-20-14)19-13-6-4-5-12(9-13)17(23)24-3/h4-9,11H,10H2,1-3H3,(H,18,22)(H,19,21)
InChIKeyOEKTVAZDWZTGPK-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.39
Rot. Bonds6

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

methyl 3-[[6-(2-methylpropylcarbamoyl)pyridazin-3-yl]amino]benzoate (PubChem CID 109111297) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 3-[[6-(2-methylpropylcarbamoyl)pyridazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(2-methylpropylcarbamoyl)pyridazin-3-yl]amino]benzoate
PubChem CID109111297
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namemethyl 3-[[6-(2-methylpropylcarbamoyl)pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(C(=O)NCC(C)C)nn2)c1
InChIInChI=1S/C17H20N4O3/c1-11(2)10-18-16(22)14-7-8-15(21-20-14)19-13-6-4-5-12(9-13)17(23)24-3/h4-9,11H,10H2,1-3H3,(H,18,22)(H,19,21)
InChIKeyOEKTVAZDWZTGPK-UHFFFAOYSA-N
XLogP2.39
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-bromoanilino)-N-(2-methylpropyl)pyridazine-3-carboxamide
CID 109111313
6-anilino-N-(2-methylpropyl)pyridazine-3-carboxamide
CID 109111240
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-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate
CID 109119781
methyl 3-[[6-(diethylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109124468
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128785
methyl 3-[[6-(2-methylpropylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109094522
methyl 3-[[6-(dipropylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109126263
6-(3,4-difluoroanilino)-N-(2-methylpropyl)pyridazine-3-carboxamide
CID 109111343
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(2-methylpropylcarbamoyl)pyridazin-3-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(2-methylpropylcarbamoyl)pyridazin-3-yl]amino]benzoate (CID 109111297) is methyl 3-[[6-(2-methylpropylcarbamoyl)pyridazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(2-methylpropylcarbamoyl)pyridazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(2-methylpropylcarbamoyl)pyridazin-3-yl]amino]benzoate is COC(=O)c1cccc(Nc2ccc(C(=O)NCC(C)C)nn2)c1.
What is the InChIKey of methyl 3-[[6-(2-methylpropylcarbamoyl)pyridazin-3-yl]amino]benzoate?
The InChIKey is OEKTVAZDWZTGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11(2)10-18-16(22)14-7-8-15(21-20-14)19-13-6-4-5-12(9-13)17(23)24-3/h4-9,11H,10H2,1-3H3,(H,18,22)(H,19,21).
What are the key properties of methyl 3-[[6-(2-methylpropylcarbamoyl)pyridazin-3-yl]amino]benzoate?
methyl 3-[[6-(2-methylpropylcarbamoyl)pyridazin-3-yl]amino]benzoate has a molecular weight of 328.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(2-methylpropylcarbamoyl)pyridazin-3-yl]amino]benzoate is sourced from PubChem (CID 109111297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).