2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid

C20H15BrN4O3 — CID 54464342

IUPAC2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
SMILESCc1nc2c(Br)n[nH]c(=O)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H15BrN4O3/c1-11-22-16-17(19(26)24-23-18(16)21)25(11)10-12-6-8-13(9-7-12)14-4-2-3-5-15(14)20(27)28/h2-9H,10H2,1H3,(H,24,26)(H,27,28)
InChIKeyXDUSFUVRMPSGNZ-UHFFFAOYSA-N
MW439.27 g/mol
LogP3.60
Rot. Bonds4

About 2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid

2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid (PubChem CID 54464342) has the molecular formula C20H15BrN4O3 and a molecular weight of 439.27 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
PubChem CID54464342
Molecular FormulaC20H15BrN4O3
Molecular Weight439.27 g/mol
Exact Mass438.03
IUPAC Name2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
SMILESCc1nc2c(Br)n[nH]c(=O)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H15BrN4O3/c1-11-22-16-17(19(26)24-23-18(16)21)25(11)10-12-6-8-13(9-7-12)14-4-2-3-5-15(14)20(27)28/h2-9H,10H2,1H3,(H,24,26)(H,27,28)
InChIKeyXDUSFUVRMPSGNZ-UHFFFAOYSA-N
XLogP3.60
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[(2,4-dimethyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
CID 54144141
2-[4-[(4-formyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
CID 54397002
2-[4-[[2-(2,2-dimethylpropyl)-4-methylsulfanyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid
CID 57151988
2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
CID 88528280
2-[4-[(4-cyclohexyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
CID 67946931
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188
2-[4-[[2-cyclohexyl-7-oxo-4-(2-oxocyclohexyl)-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid
CID 67947234
2-[4-[[2-cyclohexyl-4-[2-(dimethylamino)ethylamino]-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid
CID 67947213
2-[4-[(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-2-yl)methyl]phenyl]benzoic acid
CID 139834996
2-[4-[[5-ethyl-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19910653
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid (CID 54464342) is 2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid is Cc1nc2c(Br)n[nH]c(=O)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is XDUSFUVRMPSGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O3/c1-11-22-16-17(19(26)24-23-18(16)21)25(11)10-12-6-8-13(9-7-12)14-4-2-3-5-15(14)20(27)28/h2-9H,10H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 439.27 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 54464342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).