methyl 3-[[6-(4-methylpiperazin-1-yl)pyridazine-3-carbonyl]amino]benzoate

C18H21N5O3 — CID 109116247

IUPACmethyl 3-[[6-(4-methylpiperazin-1-yl)pyridazine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(N3CCN(C)CC3)nn2)c1
InChIInChI=1S/C18H21N5O3/c1-22-8-10-23(11-9-22)16-7-6-15(20-21-16)17(24)19-14-5-3-4-13(12-14)18(25)26-2/h3-7,12H,8-11H2,1-2H3,(H,19,24)
InChIKeySNLVPQYFNMNKDN-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.27
Rot. Bonds4

About methyl 3-[[6-(4-methylpiperazin-1-yl)pyridazine-3-carbonyl]amino]benzoate

methyl 3-[[6-(4-methylpiperazin-1-yl)pyridazine-3-carbonyl]amino]benzoate (PubChem CID 109116247) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is methyl 3-[[6-(4-methylpiperazin-1-yl)pyridazine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(4-methylpiperazin-1-yl)pyridazine-3-carbonyl]amino]benzoate
PubChem CID109116247
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Namemethyl 3-[[6-(4-methylpiperazin-1-yl)pyridazine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(N3CCN(C)CC3)nn2)c1
InChIInChI=1S/C18H21N5O3/c1-22-8-10-23(11-9-22)16-7-6-15(20-21-16)17(24)19-14-5-3-4-13(12-14)18(25)26-2/h3-7,12H,8-11H2,1-2H3,(H,19,24)
InChIKeySNLVPQYFNMNKDN-UHFFFAOYSA-N
XLogP1.27
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)pyridazine-3-carboxamide
CID 109116216
N-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)pyridazine-3-carboxamide
CID 109116280
N-(3-acetylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 84574044
methyl 3-[(5-piperidin-1-ylpyrazine-2-carbonyl)amino]benzoate
CID 109274586
6-(azepan-1-yl)-N-(3-methylphenyl)pyridazine-3-carboxamide
CID 109126354
N-(3-acetylphenyl)-5-(4-methylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109278366
methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109129789
methyl 3-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109367543
N-(4-chloro-2,5-dimethoxyphenyl)-6-(4-methylpiperazin-1-yl)pyridazine-3-carboxamide
CID 109116283
methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate
CID 109126408
methyl 3-[[6-(phenylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109126698
methyl 3-[[6-(4-chloroanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109128748

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(4-methylpiperazin-1-yl)pyridazine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(4-methylpiperazin-1-yl)pyridazine-3-carbonyl]amino]benzoate (CID 109116247) is methyl 3-[[6-(4-methylpiperazin-1-yl)pyridazine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(4-methylpiperazin-1-yl)pyridazine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(4-methylpiperazin-1-yl)pyridazine-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(N3CCN(C)CC3)nn2)c1.
What is the InChIKey of methyl 3-[[6-(4-methylpiperazin-1-yl)pyridazine-3-carbonyl]amino]benzoate?
The InChIKey is SNLVPQYFNMNKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-22-8-10-23(11-9-22)16-7-6-15(20-21-16)17(24)19-14-5-3-4-13(12-14)18(25)26-2/h3-7,12H,8-11H2,1-2H3,(H,19,24).
What are the key properties of methyl 3-[[6-(4-methylpiperazin-1-yl)pyridazine-3-carbonyl]amino]benzoate?
methyl 3-[[6-(4-methylpiperazin-1-yl)pyridazine-3-carbonyl]amino]benzoate has a molecular weight of 355.40 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(4-methylpiperazin-1-yl)pyridazine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109116247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).