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

C23H27BrN4O — CID 162894798

IUPACN-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide
SMILESCc1nc(-c2ccccc2Br)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C2CC2)n1
InChIInChI=1S/C23H27BrN4O/c1-14-26-21(18-4-2-3-5-20(18)24)11-22(27-14)19-13-28-9-8-16(19)10-17(28)12-25-23(29)15-6-7-15/h2-5,11,15-17,19H,6-10,12-13H2,1H3,(H,25,29)/t16-,17+,19+/m0/s1
InChIKeyVNZQWOHFFHUGDM-YQVWRLOYSA-N
MW455.40 g/mol
LogP3.92
Rot. Bonds5

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

N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide (PubChem CID 162894798) has the molecular formula C23H27BrN4O and a molecular weight of 455.40 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]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide
PubChem CID162894798
Molecular FormulaC23H27BrN4O
Molecular Weight455.40 g/mol
Exact Mass454.14
IUPAC NameN-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide
SMILESCc1nc(-c2ccccc2Br)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C2CC2)n1
InChIInChI=1S/C23H27BrN4O/c1-14-26-21(18-4-2-3-5-20(18)24)11-22(27-14)19-13-28-9-8-16(19)10-17(28)12-25-23(29)15-6-7-15/h2-5,11,15-17,19H,6-10,12-13H2,1H3,(H,25,29)/t16-,17+,19+/m0/s1
InChIKeyVNZQWOHFFHUGDM-YQVWRLOYSA-N
XLogP3.92
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.92
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]cyclopropanecarboxamide 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]cyclohexanecarboxamide
CID 163142726
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
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
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,5S)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 162808666
N-[[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74734326
3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
CID 26742376
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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide (CID 162894798) is N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide.
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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide is Cc1nc(-c2ccccc2Br)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C2CC2)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]cyclopropanecarboxamide?
The InChIKey is VNZQWOHFFHUGDM-YQVWRLOYSA-N. The full InChI is InChI=1S/C23H27BrN4O/c1-14-26-21(18-4-2-3-5-20(18)24)11-22(27-14)19-13-28-9-8-16(19)10-17(28)12-25-23(29)15-6-7-15/h2-5,11,15-17,19H,6-10,12-13H2,1H3,(H,25,29)/t16-,17+,19+/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]cyclopropanecarboxamide?
N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide has a molecular weight of 455.40 g/mol, XLogP of 3.92, 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]cyclopropanecarboxamide is sourced from PubChem (CID 162894798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).