2-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide

C22H18BrN5O2 — CID 122311816

IUPAC2-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
SMILESCc1cc(C)n(-c2cc(Oc3ccc(NC(=O)c4ccccc4Br)cc3)ncn2)n1
InChIInChI=1S/C22H18BrN5O2/c1-14-11-15(2)28(27-14)20-12-21(25-13-24-20)30-17-9-7-16(8-10-17)26-22(29)18-5-3-4-6-19(18)23/h3-13H,1-2H3,(H,26,29)
InChIKeyOFMKXWNUPACWAH-UHFFFAOYSA-N
MW464.32 g/mol
LogP5.09
Rot. Bonds5

About 2-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide

2-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide (PubChem CID 122311816) has the molecular formula C22H18BrN5O2 and a molecular weight of 464.32 g/mol. Its IUPAC name is 2-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
PubChem CID122311816
Molecular FormulaC22H18BrN5O2
Molecular Weight464.32 g/mol
Exact Mass463.06
IUPAC Name2-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
SMILESCc1cc(C)n(-c2cc(Oc3ccc(NC(=O)c4ccccc4Br)cc3)ncn2)n1
InChIInChI=1S/C22H18BrN5O2/c1-14-11-15(2)28(27-14)20-12-21(25-13-24-20)30-17-9-7-16(8-10-17)26-22(29)18-5-3-4-6-19(18)23/h3-13H,1-2H3,(H,26,29)
InChIKeyOFMKXWNUPACWAH-UHFFFAOYSA-N
XLogP5.09
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.32
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,3-dimethoxybenzamide
CID 122311480
N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]quinoline-2-carboxamide
CID 122311638
N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,2-oxazole-5-carboxamide
CID 122311628
2-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122311091
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122311814
2-(4-chlorophenyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]acetamide
CID 122311512
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2-phenoxybenzamide
CID 122310503
4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylphenoxy)pyrimidine
CID 850309
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-iodobenzamide
CID 122314087
2-bromo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122311060
2-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]benzamide
CID 122313706
2-bromo-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]benzamide
CID 122306101

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
The IUPAC name of 2-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide (CID 122311816) is 2-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
The canonical SMILES for 2-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide is Cc1cc(C)n(-c2cc(Oc3ccc(NC(=O)c4ccccc4Br)cc3)ncn2)n1.
What is the InChIKey of 2-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
The InChIKey is OFMKXWNUPACWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O2/c1-14-11-15(2)28(27-14)20-12-21(25-13-24-20)30-17-9-7-16(8-10-17)26-22(29)18-5-3-4-6-19(18)23/h3-13H,1-2H3,(H,26,29).
What are the key properties of 2-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
2-bromo-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide has a molecular weight of 464.32 g/mol, XLogP of 5.09, 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-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide is sourced from PubChem (CID 122311816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).