4-bromo-2-[[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methyl]phenol

C25H23BrN4O — CID 71508895

IUPAC4-bromo-2-[[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methyl]phenol
SMILESOc1ccc(Br)cc1CN1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIInChI=1S/C25H23BrN4O/c26-20-10-11-23(31)19(16-20)17-29-12-14-30(15-13-29)25-21-8-4-5-9-22(21)27-24(28-25)18-6-2-1-3-7-18/h1-11,16,31H,12-15,17H2
InChIKeyUBYXRHQNLBVOIJ-UHFFFAOYSA-N
MW475.39 g/mol
LogP5.09
Rot. Bonds4

About 4-bromo-2-[[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methyl]phenol

4-bromo-2-[[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methyl]phenol (PubChem CID 71508895) has the molecular formula C25H23BrN4O and a molecular weight of 475.39 g/mol. Its IUPAC name is 4-bromo-2-[[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methyl]phenol
PubChem CID71508895
Molecular FormulaC25H23BrN4O
Molecular Weight475.39 g/mol
Exact Mass474.11
IUPAC Name4-bromo-2-[[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methyl]phenol
SMILESOc1ccc(Br)cc1CN1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIInChI=1S/C25H23BrN4O/c26-20-10-11-23(31)19(16-20)17-29-12-14-30(15-13-29)25-21-8-4-5-9-22(21)27-24(28-25)18-6-2-1-3-7-18/h1-11,16,31H,12-15,17H2
InChIKeyUBYXRHQNLBVOIJ-UHFFFAOYSA-N
XLogP5.09
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-bromo-2-[[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methyl]phenol (CID 71508895) is 4-bromo-2-[[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methyl]phenol is Oc1ccc(Br)cc1CN1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1.
What is the InChIKey of 4-bromo-2-[[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methyl]phenol?
The InChIKey is UBYXRHQNLBVOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O/c26-20-10-11-23(31)19(16-20)17-29-12-14-30(15-13-29)25-21-8-4-5-9-22(21)27-24(28-25)18-6-2-1-3-7-18/h1-11,16,31H,12-15,17H2.
What are the key properties of 4-bromo-2-[[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methyl]phenol?
4-bromo-2-[[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methyl]phenol has a molecular weight of 475.39 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 71508895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).