2-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]benzamide

C23H20BrN5O2 — CID 122313706

IUPAC2-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]benzamide
SMILESCc1nc(Oc2ccc(NC(=O)c3ccccc3Br)cc2)cc(-n2cnc(C)c2C)n1
InChIInChI=1S/C23H20BrN5O2/c1-14-15(2)29(13-25-14)21-12-22(27-16(3)26-21)31-18-10-8-17(9-11-18)28-23(30)19-6-4-5-7-20(19)24/h4-13H,1-3H3,(H,28,30)
InChIKeyRJXQYNNLBUYAHQ-UHFFFAOYSA-N
MW478.35 g/mol
LogP5.39
Rot. Bonds5

About 2-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]benzamide

2-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]benzamide (PubChem CID 122313706) has the molecular formula C23H20BrN5O2 and a molecular weight of 478.35 g/mol. Its IUPAC name is 2-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]benzamide
PubChem CID122313706
Molecular FormulaC23H20BrN5O2
Molecular Weight478.35 g/mol
Exact Mass477.08
IUPAC Name2-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]benzamide
SMILESCc1nc(Oc2ccc(NC(=O)c3ccccc3Br)cc2)cc(-n2cnc(C)c2C)n1
InChIInChI=1S/C23H20BrN5O2/c1-14-15(2)29(13-25-14)21-12-22(27-16(3)26-21)31-18-10-8-17(9-11-18)28-23(30)19-6-4-5-7-20(19)24/h4-13H,1-3H3,(H,28,30)
InChIKeyRJXQYNNLBUYAHQ-UHFFFAOYSA-N
XLogP5.39
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.35
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122311060
N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 122313530
N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]thiophene-2-carboxamide
CID 122313392
1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
CID 122313433
N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 122313569
N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 122313524
N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2-(4-methoxyphenoxy)acetamide
CID 122313542
N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 122313578
N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 122313520
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide
CID 122314087
N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]methanesulfonamide
CID 122313454
(E)-3-(4-chlorophenyl)-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 122313624

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]benzamide?
The IUPAC name of 2-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]benzamide (CID 122313706) is 2-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]benzamide?
The canonical SMILES for 2-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]benzamide is Cc1nc(Oc2ccc(NC(=O)c3ccccc3Br)cc2)cc(-n2cnc(C)c2C)n1.
What is the InChIKey of 2-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]benzamide?
The InChIKey is RJXQYNNLBUYAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O2/c1-14-15(2)29(13-25-14)21-12-22(27-16(3)26-21)31-18-10-8-17(9-11-18)28-23(30)19-6-4-5-7-20(19)24/h4-13H,1-3H3,(H,28,30).
What are the key properties of 2-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]benzamide?
2-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]benzamide has a molecular weight of 478.35 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]benzamide is sourced from PubChem (CID 122313706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).