N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide

C26H33BrN4O — CID 163142726

IUPACN-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide
SMILESCc1nc(-c2ccccc2Br)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C2CCCCC2)n1
InChIInChI=1S/C26H33BrN4O/c1-17-29-24(21-9-5-6-10-23(21)27)14-25(30-17)22-16-31-12-11-19(22)13-20(31)15-28-26(32)18-7-3-2-4-8-18/h5-6,9-10,14,18-20,22H,2-4,7-8,11-13,15-16H2,1H3,(H,28,32)/t19-,20+,22+/m0/s1
InChIKeyKJNHAXXUZACGDB-TUNNFDKTSA-N
MW497.48 g/mol
LogP5.09
Rot. Bonds5

About N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide

N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide (PubChem CID 163142726) has the molecular formula C26H33BrN4O and a molecular weight of 497.48 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide
PubChem CID163142726
Molecular FormulaC26H33BrN4O
Molecular Weight497.48 g/mol
Exact Mass496.18
IUPAC NameN-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide
SMILESCc1nc(-c2ccccc2Br)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C2CCCCC2)n1
InChIInChI=1S/C26H33BrN4O/c1-17-29-24(21-9-5-6-10-23(21)27)14-25(30-17)22-16-31-12-11-19(22)13-20(31)15-28-26(32)18-7-3-2-4-8-18/h5-6,9-10,14,18-20,22H,2-4,7-8,11-13,15-16H2,1H3,(H,28,32)/t19-,20+,22+/m0/s1
InChIKeyKJNHAXXUZACGDB-TUNNFDKTSA-N
XLogP5.09
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.48
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide with MolForge

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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-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-ethylbutanamide
CID 74734588
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
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
2-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid
CID 26742370
4-[[5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-4-oxobutanoic acid
CID 74734312
N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide
CID 40776993
N-[[(2R,4S,5S)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 162808666
1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea
CID 40777025
1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone
CID 75111289

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide (CID 163142726) is N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide is Cc1nc(-c2ccccc2Br)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C2CCCCC2)n1.
What is the InChIKey of N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide?
The InChIKey is KJNHAXXUZACGDB-TUNNFDKTSA-N. The full InChI is InChI=1S/C26H33BrN4O/c1-17-29-24(21-9-5-6-10-23(21)27)14-25(30-17)22-16-31-12-11-19(22)13-20(31)15-28-26(32)18-7-3-2-4-8-18/h5-6,9-10,14,18-20,22H,2-4,7-8,11-13,15-16H2,1H3,(H,28,32)/t19-,20+,22+/m0/s1.
What are the key properties of N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide?
N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide has a molecular weight of 497.48 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 163142726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).