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

C23H16BrFN4O — CID 50826495

IUPACN-(3-bromophenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
SMILESO=C(Nc1cccc(Br)c1)c1cccc(Nc2ncc(-c3ccc(F)cc3)cn2)c1
InChIInChI=1S/C23H16BrFN4O/c24-18-4-2-6-21(12-18)28-22(30)16-3-1-5-20(11-16)29-23-26-13-17(14-27-23)15-7-9-19(25)10-8-15/h1-14H,(H,28,30)(H,26,27,29)
InChIKeyAVQNIDCYSLHEEF-UHFFFAOYSA-N
MW463.31 g/mol
LogP6.04
Rot. Bonds5

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

N-(3-bromophenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 50826495) has the molecular formula C23H16BrFN4O and a molecular weight of 463.31 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
PubChem CID50826495
Molecular FormulaC23H16BrFN4O
Molecular Weight463.31 g/mol
Exact Mass462.05
IUPAC NameN-(3-bromophenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
SMILESO=C(Nc1cccc(Br)c1)c1cccc(Nc2ncc(-c3ccc(F)cc3)cn2)c1
InChIInChI=1S/C23H16BrFN4O/c24-18-4-2-6-21(12-18)28-22(30)16-3-1-5-20(11-16)29-23-26-13-17(14-27-23)15-7-9-19(25)10-8-15/h1-14H,(H,28,30)(H,26,27,29)
InChIKeyAVQNIDCYSLHEEF-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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(3-bromophenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide (CID 50826495) is N-(3-bromophenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(3-bromophenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(3-bromophenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide is O=C(Nc1cccc(Br)c1)c1cccc(Nc2ncc(-c3ccc(F)cc3)cn2)c1.
What is the InChIKey of N-(3-bromophenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is AVQNIDCYSLHEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN4O/c24-18-4-2-6-21(12-18)28-22(30)16-3-1-5-20(11-16)29-23-26-13-17(14-27-23)15-7-9-19(25)10-8-15/h1-14H,(H,28,30)(H,26,27,29).
What are the key properties of N-(3-bromophenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
N-(3-bromophenyl)-3-[[5-(4-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-(3-bromophenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 50826495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).