N-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide

C25H33BrN4O — CID 74734588

IUPACN-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCC1CC2CCN1CC2c1cc(-c2ccccc2Br)nc(C)n1
InChIInChI=1S/C25H33BrN4O/c1-4-17(5-2)25(31)27-14-19-12-18-10-11-30(19)15-21(18)24-13-23(28-16(3)29-24)20-8-6-7-9-22(20)26/h6-9,13,17-19,21H,4-5,10-12,14-15H2,1-3H3,(H,27,31)
InChIKeyFBYHCZNLJPJYQM-UHFFFAOYSA-N
MW485.47 g/mol
LogP4.94
Rot. Bonds7

About N-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide

N-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide (PubChem CID 74734588) has the molecular formula C25H33BrN4O and a molecular weight of 485.47 g/mol. Its IUPAC name is N-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide
PubChem CID74734588
Molecular FormulaC25H33BrN4O
Molecular Weight485.47 g/mol
Exact Mass484.18
IUPAC NameN-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCC1CC2CCN1CC2c1cc(-c2ccccc2Br)nc(C)n1
InChIInChI=1S/C25H33BrN4O/c1-4-17(5-2)25(31)27-14-19-12-18-10-11-30(19)15-21(18)24-13-23(28-16(3)29-24)20-8-6-7-9-22(20)26/h6-9,13,17-19,21H,4-5,10-12,14-15H2,1-3H3,(H,27,31)
InChIKeyFBYHCZNLJPJYQM-UHFFFAOYSA-N
XLogP4.94
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide
CID 162894798
N-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 40777105
N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide
CID 163142726
1-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-chlorophenyl)urea
CID 74734569
N-[4-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 40777240
2-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid
CID 26742370
1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 26742382
N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74505675
4-[[5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-4-oxobutanoic acid
CID 74734312
1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone
CID 75111289
N-[[(2R,4R,5R)-5-[6-(furan-2-yl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 162844523
4-methyl-N-[[(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 162795837

Frequently Asked Questions

What is the IUPAC name of N-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide?
The IUPAC name of N-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide (CID 74734588) is N-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide.
What is the SMILES notation for N-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide?
The canonical SMILES for N-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide is CCC(CC)C(=O)NCC1CC2CCN1CC2c1cc(-c2ccccc2Br)nc(C)n1.
What is the InChIKey of N-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide?
The InChIKey is FBYHCZNLJPJYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN4O/c1-4-17(5-2)25(31)27-14-19-12-18-10-11-30(19)15-21(18)24-13-23(28-16(3)29-24)20-8-6-7-9-22(20)26/h6-9,13,17-19,21H,4-5,10-12,14-15H2,1-3H3,(H,27,31).
What are the key properties of N-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide?
N-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide has a molecular weight of 485.47 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide is sourced from PubChem (CID 74734588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).