N-(4-bromophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide

C23H16BrFN4O — CID 50826668

IUPACN-(4-bromophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide
SMILESO=C(Nc1ccc(Br)cc1)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1
InChIInChI=1S/C23H16BrFN4O/c24-18-7-9-20(10-8-18)28-22(30)16-4-2-6-21(12-16)29-23-26-13-17(14-27-23)15-3-1-5-19(25)11-15/h1-14H,(H,28,30)(H,26,27,29)
InChIKeyVBSOKOPJGGXXMY-UHFFFAOYSA-N
MW463.31 g/mol
LogP6.04
Rot. Bonds5

About N-(4-bromophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide

N-(4-bromophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 50826668) has the molecular formula C23H16BrFN4O and a molecular weight of 463.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide
PubChem CID50826668
Molecular FormulaC23H16BrFN4O
Molecular Weight463.31 g/mol
Exact Mass462.05
IUPAC NameN-(4-bromophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide
SMILESO=C(Nc1ccc(Br)cc1)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1
InChIInChI=1S/C23H16BrFN4O/c24-18-7-9-20(10-8-18)28-22(30)16-4-2-6-21(12-16)29-23-26-13-17(14-27-23)15-3-1-5-19(25)11-15/h1-14H,(H,28,30)(H,26,27,29)
InChIKeyVBSOKOPJGGXXMY-UHFFFAOYSA-N
XLogP6.04
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.31
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(4-bromophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide 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 N-(4-bromophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(4-bromophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide (CID 50826668) is N-(4-bromophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(4-bromophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(4-bromophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide is O=C(Nc1ccc(Br)cc1)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1.
What is the InChIKey of N-(4-bromophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is VBSOKOPJGGXXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN4O/c24-18-7-9-20(10-8-18)28-22(30)16-4-2-6-21(12-16)29-23-26-13-17(14-27-23)15-3-1-5-19(25)11-15/h1-14H,(H,28,30)(H,26,27,29).
What are the key properties of N-(4-bromophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
N-(4-bromophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 463.31 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 50826668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).