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

C19H20N6O2 — CID 67813917

IUPACmethyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-n3cc(CCC(=O)OC)nc3C)nn2)cc1
InChIInChI=1S/C19H20N6O2/c1-12-22-15(7-10-18(26)27-2)11-25(12)17-9-8-16(23-24-17)13-3-5-14(6-4-13)19(20)21/h3-6,8-9,11H,7,10H2,1-2H3,(H3,20,21)
InChIKeyBWQYXMCLBNAQNM-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.03
Rot. Bonds6

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

methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate (PubChem CID 67813917) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate
PubChem CID67813917
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Namemethyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-n3cc(CCC(=O)OC)nc3C)nn2)cc1
InChIInChI=1S/C19H20N6O2/c1-12-22-15(7-10-18(26)27-2)11-25(12)17-9-8-16(23-24-17)13-3-5-14(6-4-13)19(20)21/h3-6,8-9,11H,7,10H2,1-2H3,(H3,20,21)
InChIKeyBWQYXMCLBNAQNM-UHFFFAOYSA-N
XLogP2.03
TPSA119.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-phenylethyl)imidazol-4-yl]propanoate
CID 67880079
methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate
CID 19376405
methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride
CID 19419798
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
methyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate
CID 19376573
methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-2-yl]-2-(dimethylamino)propanoate
CID 19376447
methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate
CID 19376593
3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid
CID 19376443
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
CID 22098732
methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate
CID 22098876
methyl 2-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]cyclohexyl]acetate
CID 19419751
3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid
CID 19419765

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate (CID 67813917) is methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate is [H]/N=C(\N)c1ccc(-c2ccc(-n3cc(CCC(=O)OC)nc3C)nn2)cc1.
What is the InChIKey of methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate?
The InChIKey is BWQYXMCLBNAQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-12-22-15(7-10-18(26)27-2)11-25(12)17-9-8-16(23-24-17)13-3-5-14(6-4-13)19(20)21/h3-6,8-9,11H,7,10H2,1-2H3,(H3,20,21).
What are the key properties of methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate?
methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate has a molecular weight of 364.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate is sourced from PubChem (CID 67813917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).