methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-2-yl]-2-(dimethylamino)propanoate

C20H23N7O2 — CID 19376447

IUPACmethyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-2-yl]-2-(dimethylamino)propanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-n3ccnc3CC(C(=O)OC)N(C)C)nn2)cc1
InChIInChI=1S/C20H23N7O2/c1-26(2)16(20(28)29-3)12-18-23-10-11-27(18)17-9-8-15(24-25-17)13-4-6-14(7-5-13)19(21)22/h4-11,16H,12H2,1-3H3,(H3,21,22)
InChIKeyKIRBOPLKTFIWRM-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.26
Rot. Bonds7

About methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-2-yl]-2-(dimethylamino)propanoate

methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-2-yl]-2-(dimethylamino)propanoate (PubChem CID 19376447) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-2-yl]-2-(dimethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-2-yl]-2-(dimethylamino)propanoate
PubChem CID19376447
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Namemethyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-2-yl]-2-(dimethylamino)propanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-n3ccnc3CC(C(=O)OC)N(C)C)nn2)cc1
InChIInChI=1S/C20H23N7O2/c1-26(2)16(20(28)29-3)12-18-23-10-11-27(18)17-9-8-15(24-25-17)13-4-6-14(7-5-13)19(21)22/h4-11,16H,12H2,1-3H3,(H3,21,22)
InChIKeyKIRBOPLKTFIWRM-UHFFFAOYSA-N
XLogP1.26
TPSA123.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate
CID 67813917
methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate
CID 67880079
3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid
CID 19376443
3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid
CID 19419765
methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-methylamino]cyclohexyl]acetate;hydrochloride
CID 19419690
methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate
CID 19419751
4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]benzenecarboximidamide
CID 63013963
3-chloro-4-(2-ethylimidazol-1-yl)benzenecarboximidamide
CID 63089231
methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride
CID 19419798
4-[methyl-(1-methylimidazol-2-yl)amino]benzenecarboximidamide
CID 62969809
2-methyl-6-(2-propylimidazol-1-yl)pyridine-4-carboximidamide
CID 114769180
1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea
CID 91049335

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-2-yl]-2-(dimethylamino)propanoate?
The IUPAC name of methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-2-yl]-2-(dimethylamino)propanoate (CID 19376447) is methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-2-yl]-2-(dimethylamino)propanoate.
What is the SMILES notation for methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-2-yl]-2-(dimethylamino)propanoate?
The canonical SMILES for methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-2-yl]-2-(dimethylamino)propanoate is [H]/N=C(\N)c1ccc(-c2ccc(-n3ccnc3CC(C(=O)OC)N(C)C)nn2)cc1.
What is the InChIKey of methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-2-yl]-2-(dimethylamino)propanoate?
The InChIKey is KIRBOPLKTFIWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-26(2)16(20(28)29-3)12-18-23-10-11-27(18)17-9-8-15(24-25-17)13-4-6-14(7-5-13)19(21)22/h4-11,16H,12H2,1-3H3,(H3,21,22).
What are the key properties of methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-2-yl]-2-(dimethylamino)propanoate?
methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-2-yl]-2-(dimethylamino)propanoate has a molecular weight of 393.45 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-2-yl]-2-(dimethylamino)propanoate is sourced from PubChem (CID 19376447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).