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

C24H22BrN5O2 — CID 122311060

IUPAC2-bromo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
SMILESCc1nc(Oc2ccc(NC(=O)c3ccccc3Br)cc2)cc(-n2nc(C)c(C)c2C)n1
InChIInChI=1S/C24H22BrN5O2/c1-14-15(2)29-30(16(14)3)22-13-23(27-17(4)26-22)32-19-11-9-18(10-12-19)28-24(31)20-7-5-6-8-21(20)25/h5-13H,1-4H3,(H,28,31)
InChIKeyMWBULEZUGJNAPF-UHFFFAOYSA-N
MW492.38 g/mol
LogP5.70
Rot. Bonds5

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

2-bromo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide (PubChem CID 122311060) has the molecular formula C24H22BrN5O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is 2-bromo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
PubChem CID122311060
Molecular FormulaC24H22BrN5O2
Molecular Weight492.38 g/mol
Exact Mass491.10
IUPAC Name2-bromo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
SMILESCc1nc(Oc2ccc(NC(=O)c3ccccc3Br)cc2)cc(-n2nc(C)c(C)c2C)n1
InChIInChI=1S/C24H22BrN5O2/c1-14-15(2)29-30(16(14)3)22-13-23(27-17(4)26-22)32-19-11-9-18(10-12-19)28-24(31)20-7-5-6-8-21(20)25/h5-13H,1-4H3,(H,28,31)
InChIKeyMWBULEZUGJNAPF-UHFFFAOYSA-N
XLogP5.70
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.38
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]benzamide
CID 122306101
2-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]benzamide
CID 122313706
1-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-naphthalen-2-ylurea
CID 122310783
3-iodo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122311065
N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-2-carboxamide
CID 122310918
1-(4-tert-butylphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122311056
1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122310797
N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-phenoxypropanamide
CID 122310757
2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide
CID 122311070
2-(4-methoxyphenoxy)-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]acetamide
CID 122310896
2-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122311091
2-chloro-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]oxyphenyl]benzamide
CID 122305771

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
The IUPAC name of 2-bromo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide (CID 122311060) is 2-bromo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
The canonical SMILES for 2-bromo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide is Cc1nc(Oc2ccc(NC(=O)c3ccccc3Br)cc2)cc(-n2nc(C)c(C)c2C)n1.
What is the InChIKey of 2-bromo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
The InChIKey is MWBULEZUGJNAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O2/c1-14-15(2)29-30(16(14)3)22-13-23(27-17(4)26-22)32-19-11-9-18(10-12-19)28-24(31)20-7-5-6-8-21(20)25/h5-13H,1-4H3,(H,28,31).
What are the key properties of 2-bromo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide?
2-bromo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide has a molecular weight of 492.38 g/mol, XLogP of 5.70, 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-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide is sourced from PubChem (CID 122311060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).