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

C22H27BrN4O2 — CID 40777105

IUPACN-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccccc2Br)nc(C)n1
InChIInChI=1S/C22H27BrN4O2/c1-14-25-20(17-5-3-4-6-19(17)23)10-21(26-14)18-12-27-8-7-15(18)9-16(27)11-24-22(28)13-29-2/h3-6,10,15-16,18H,7-9,11-13H2,1-2H3,(H,24,28)/t15-,16+,18-/m0/s1
InChIKeyCZGMKXNFSBKWKQ-JZXOWHBKSA-N
MW459.39 g/mol
LogP3.15
Rot. Bonds6

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

N-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide (PubChem CID 40777105) has the molecular formula C22H27BrN4O2 and a molecular weight of 459.39 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
PubChem CID40777105
Molecular FormulaC22H27BrN4O2
Molecular Weight459.39 g/mol
Exact Mass458.13
IUPAC NameN-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccccc2Br)nc(C)n1
InChIInChI=1S/C22H27BrN4O2/c1-14-25-20(17-5-3-4-6-19(17)23)10-21(26-14)18-12-27-8-7-15(18)9-16(27)11-24-22(28)13-29-2/h3-6,10,15-16,18H,7-9,11-13H2,1-2H3,(H,24,28)/t15-,16+,18-/m0/s1
InChIKeyCZGMKXNFSBKWKQ-JZXOWHBKSA-N
XLogP3.15
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide?
The IUPAC name of 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) is N-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccccc2Br)nc(C)n1.
What is the InChIKey of N-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide?
The InChIKey is CZGMKXNFSBKWKQ-JZXOWHBKSA-N. The full InChI is InChI=1S/C22H27BrN4O2/c1-14-25-20(17-5-3-4-6-19(17)23)10-21(26-14)18-12-27-8-7-15(18)9-16(27)11-24-22(28)13-29-2/h3-6,10,15-16,18H,7-9,11-13H2,1-2H3,(H,24,28)/t15-,16+,18-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide?
N-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide has a molecular weight of 459.39 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 40777105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).