4-(4-bromophenyl)-1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]imidazol-2-amine

C20H15BrClN5 — CID 118716243

IUPAC4-(4-bromophenyl)-1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]imidazol-2-amine
SMILESCc1ccc2nc(Cl)c(/C=N/n3cc(-c4ccc(Br)cc4)nc3N)cc2c1
InChIInChI=1S/C20H15BrClN5/c1-12-2-7-17-14(8-12)9-15(19(22)25-17)10-24-27-11-18(26-20(27)23)13-3-5-16(21)6-4-13/h2-11H,1H3,(H2,23,26)/b24-10+
InChIKeyZVZZSICWACMZSH-YSURURNPSA-N
MW440.73 g/mol
LogP5.29
Rot. Bonds3

About 4-(4-bromophenyl)-1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]imidazol-2-amine

4-(4-bromophenyl)-1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]imidazol-2-amine (PubChem CID 118716243) has the molecular formula C20H15BrClN5 and a molecular weight of 440.73 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]imidazol-2-amine.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]imidazol-2-amine
PubChem CID118716243
Molecular FormulaC20H15BrClN5
Molecular Weight440.73 g/mol
Exact Mass439.02
IUPAC Name4-(4-bromophenyl)-1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]imidazol-2-amine
SMILESCc1ccc2nc(Cl)c(/C=N/n3cc(-c4ccc(Br)cc4)nc3N)cc2c1
InChIInChI=1S/C20H15BrClN5/c1-12-2-7-17-14(8-12)9-15(19(22)25-17)10-24-27-11-18(26-20(27)23)13-3-5-16(21)6-4-13/h2-11H,1H3,(H2,23,26)/b24-10+
InChIKeyZVZZSICWACMZSH-YSURURNPSA-N
XLogP5.29
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.73
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]imidazol-2-amine?
The IUPAC name of 4-(4-bromophenyl)-1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]imidazol-2-amine (CID 118716243) is 4-(4-bromophenyl)-1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]imidazol-2-amine.
What is the SMILES notation for 4-(4-bromophenyl)-1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]imidazol-2-amine?
The canonical SMILES for 4-(4-bromophenyl)-1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]imidazol-2-amine is Cc1ccc2nc(Cl)c(/C=N/n3cc(-c4ccc(Br)cc4)nc3N)cc2c1.
What is the InChIKey of 4-(4-bromophenyl)-1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]imidazol-2-amine?
The InChIKey is ZVZZSICWACMZSH-YSURURNPSA-N. The full InChI is InChI=1S/C20H15BrClN5/c1-12-2-7-17-14(8-12)9-15(19(22)25-17)10-24-27-11-18(26-20(27)23)13-3-5-16(21)6-4-13/h2-11H,1H3,(H2,23,26)/b24-10+.
What are the key properties of 4-(4-bromophenyl)-1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]imidazol-2-amine?
4-(4-bromophenyl)-1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]imidazol-2-amine has a molecular weight of 440.73 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-[(E)-(2-chloro-6-methylquinolin-3-yl)methylideneamino]imidazol-2-amine is sourced from PubChem (CID 118716243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).