N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide

C25H20BrN5O2 — CID 24877441

IUPACN-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide
SMILESCC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)c4ccccc4Br)c3)n2)cc1
InChIInChI=1S/C25H20BrN5O2/c1-16(32)28-18-11-9-17(10-12-18)23-13-14-27-25(31-23)30-20-6-4-5-19(15-20)29-24(33)21-7-2-3-8-22(21)26/h2-15H,1H3,(H,28,32)(H,29,33)(H,27,30,31)
InChIKeyGNSIJNHYKYLKEC-UHFFFAOYSA-N
MW502.37 g/mol
LogP5.86
Rot. Bonds6

About N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide

N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide (PubChem CID 24877441) has the molecular formula C25H20BrN5O2 and a molecular weight of 502.37 g/mol. Its IUPAC name is N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide
PubChem CID24877441
Molecular FormulaC25H20BrN5O2
Molecular Weight502.37 g/mol
Exact Mass501.08
IUPAC NameN-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide
SMILESCC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)c4ccccc4Br)c3)n2)cc1
InChIInChI=1S/C25H20BrN5O2/c1-16(32)28-18-11-9-17(10-12-18)23-13-14-27-25(31-23)30-20-6-4-5-19(15-20)29-24(33)21-7-2-3-8-22(21)26/h2-15H,1H3,(H,28,32)(H,29,33)(H,27,30,31)
InChIKeyGNSIJNHYKYLKEC-UHFFFAOYSA-N
XLogP5.86
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.37
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide?
The IUPAC name of N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide (CID 24877441) is N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide.
What is the SMILES notation for N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide?
The canonical SMILES for N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide is CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)c4ccccc4Br)c3)n2)cc1.
What is the InChIKey of N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide?
The InChIKey is GNSIJNHYKYLKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN5O2/c1-16(32)28-18-11-9-17(10-12-18)23-13-14-27-25(31-23)30-20-6-4-5-19(15-20)29-24(33)21-7-2-3-8-22(21)26/h2-15H,1H3,(H,28,32)(H,29,33)(H,27,30,31).
What are the key properties of N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide?
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide has a molecular weight of 502.37 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide is sourced from PubChem (CID 24877441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).