4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide

C23H18BrN5O — CID 69234694

IUPAC4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(Br)cc2)cc1Nc1nccc(-c2ccccn2)n1
InChIInChI=1S/C23H18BrN5O/c1-15-5-10-18(27-22(30)16-6-8-17(24)9-7-16)14-21(15)29-23-26-13-11-20(28-23)19-4-2-3-12-25-19/h2-14H,1H3,(H,27,30)(H,26,28,29)
InChIKeyRDMSBXNXSDDAPG-UHFFFAOYSA-N
MW460.34 g/mol
LogP5.61
Rot. Bonds5

About 4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 69234694) has the molecular formula C23H18BrN5O and a molecular weight of 460.34 g/mol. Its IUPAC name is 4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID69234694
Molecular FormulaC23H18BrN5O
Molecular Weight460.34 g/mol
Exact Mass459.07
IUPAC Name4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(Br)cc2)cc1Nc1nccc(-c2ccccn2)n1
InChIInChI=1S/C23H18BrN5O/c1-15-5-10-18(27-22(30)16-6-8-17(24)9-7-16)14-21(15)29-23-26-13-11-20(28-23)19-4-2-3-12-25-19/h2-14H,1H3,(H,27,30)(H,26,28,29)
InChIKeyRDMSBXNXSDDAPG-UHFFFAOYSA-N
XLogP5.61
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.34
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
CID 138982669
N-(2,5-dimethylphenyl)-4-pyridin-2-ylpyrimidin-2-amine
CID 14347047
4-[(2,2-dimethylpropylamino)methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide
CID 162650861
4-N,4-N-bis[2-(methylamino)-2-oxoethyl]-1-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzene-1,4-dicarboxamide
CID 58978310
N-(4-bromophenyl)-2-(2,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109314848
N-[3-[[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-methylbenzamide
CID 11518257
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
3-bromo-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridazin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 10053825
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 25123232
3-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(pyrrol-1-ylmethyl)benzamide
CID 175243985
4-[[2-(dimethylamino)ethylamino]-difluoromethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 11203143

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 69234694) is 4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(Br)cc2)cc1Nc1nccc(-c2ccccn2)n1.
What is the InChIKey of 4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is RDMSBXNXSDDAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN5O/c1-15-5-10-18(27-22(30)16-6-8-17(24)9-7-16)14-21(15)29-23-26-13-11-20(28-23)19-4-2-3-12-25-19/h2-14H,1H3,(H,27,30)(H,26,28,29).
What are the key properties of 4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide?
4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 460.34 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 69234694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).