ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate

C18H16Cl2N6O3 — CID 165156134

IUPACethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate
SMILESCCOC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1nnc(-n2ccnc2)cc1CN
InChIInChI=1S/C18H16Cl2N6O3/c1-2-29-18(28)11-6-12(19)13(20)7-14(11)23-17(27)16-10(8-21)5-15(24-25-16)26-4-3-22-9-26/h3-7,9H,2,8,21H2,1H3,(H,23,27)
InChIKeyZWMRLMSDSIMRNF-UHFFFAOYSA-N
MW435.27 g/mol
LogP2.86
Rot. Bonds6

About ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate

ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate (PubChem CID 165156134) has the molecular formula C18H16Cl2N6O3 and a molecular weight of 435.27 g/mol. Its IUPAC name is ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate
PubChem CID165156134
Molecular FormulaC18H16Cl2N6O3
Molecular Weight435.27 g/mol
Exact Mass434.07
IUPAC Nameethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate
SMILESCCOC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1nnc(-n2ccnc2)cc1CN
InChIInChI=1S/C18H16Cl2N6O3/c1-2-29-18(28)11-6-12(19)13(20)7-14(11)23-17(27)16-10(8-21)5-15(24-25-16)26-4-3-22-9-26/h3-7,9H,2,8,21H2,1H3,(H,23,27)
InChIKeyZWMRLMSDSIMRNF-UHFFFAOYSA-N
XLogP2.86
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Lithium 4,5-dichloro-2-[[6-(3-cyanopyrrol-1-yl)pyridazine-3-carbonyl]amino]benzoate
CID 172461875
Ethyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate
CID 164570521
Methyl 5-chloro-2-[[2-(3-chloropyridin-2-yl)-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylbenzoate
CID 118471623
Methyl 2-(6-(1H-imidazol-1-yl)pyridazine-3-carboxamido)-4,5-difluorobenzoate
CID 139434651
Methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methylbenzoate
CID 139444176
Propan-2-yl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 139444179
Propan-2-yl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 139444193
Methyl 2-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 139444234
Methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 139444237
4-Chloro-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 139444372
Methyl 3-chloro-6-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 139444384
Methyl 2-chloro-4-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 139444442

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate?
The IUPAC name of ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate (CID 165156134) is ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate.
What is the SMILES notation for ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate?
The canonical SMILES for ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate is CCOC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1nnc(-n2ccnc2)cc1CN.
What is the InChIKey of ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate?
The InChIKey is ZWMRLMSDSIMRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N6O3/c1-2-29-18(28)11-6-12(19)13(20)7-14(11)23-17(27)16-10(8-21)5-15(24-25-16)26-4-3-22-9-26/h3-7,9H,2,8,21H2,1H3,(H,23,27).
What are the key properties of ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate?
ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate has a molecular weight of 435.27 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate is sourced from PubChem (CID 165156134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).