4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide

C21H16BrN5O2 — CID 122310307

IUPAC4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
SMILESCc1nc(Oc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc(-n2cccn2)n1
InChIInChI=1S/C21H16BrN5O2/c1-14-24-19(27-12-2-11-23-27)13-20(25-14)29-18-9-7-17(8-10-18)26-21(28)15-3-5-16(22)6-4-15/h2-13H,1H3,(H,26,28)
InChIKeyIAQQSFWJLYKUFZ-UHFFFAOYSA-N
MW450.30 g/mol
LogP4.78
Rot. Bonds5

About 4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide

4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide (PubChem CID 122310307) has the molecular formula C21H16BrN5O2 and a molecular weight of 450.30 g/mol. Its IUPAC name is 4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
PubChem CID122310307
Molecular FormulaC21H16BrN5O2
Molecular Weight450.30 g/mol
Exact Mass449.05
IUPAC Name4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
SMILESCc1nc(Oc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc(-n2cccn2)n1
InChIInChI=1S/C21H16BrN5O2/c1-14-24-19(27-12-2-11-23-27)13-20(25-14)29-18-9-7-17(8-10-18)26-21(28)15-3-5-16(22)6-4-15/h2-13H,1H3,(H,26,28)
InChIKeyIAQQSFWJLYKUFZ-UHFFFAOYSA-N
XLogP4.78
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309974
1-(3,5-dimethylphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122310044
3,5-dimethyl-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-1,2-oxazole-4-carboxamide
CID 122310186
N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]cyclopropanecarboxamide
CID 122310015
1-(4-ethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122310042
N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-2-(trifluoromethyl)benzamide
CID 122309981
2-(4-methylphenoxy)-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122310144
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide
CID 122309414
4-acetyl-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122310235
1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 122310300
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 122290412
4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309207

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
The IUPAC name of 4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide (CID 122310307) is 4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide is Cc1nc(Oc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc(-n2cccn2)n1.
What is the InChIKey of 4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
The InChIKey is IAQQSFWJLYKUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O2/c1-14-24-19(27-12-2-11-23-27)13-20(25-14)29-18-9-7-17(8-10-18)26-21(28)15-3-5-16(22)6-4-15/h2-13H,1H3,(H,26,28).
What are the key properties of 4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide has a molecular weight of 450.30 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide is sourced from PubChem (CID 122310307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).