[(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate

C21H28N4O2S — CID 163166501

IUPAC[(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
SMILESCCCNC(=O)OC[C@H]1C[C@H]2CCN1C[C@@H]2c1cc(-c2cccs2)nc(C)n1
InChIInChI=1S/C21H28N4O2S/c1-3-7-22-21(26)27-13-16-10-15-6-8-25(16)12-17(15)18-11-19(24-14(2)23-18)20-5-4-9-28-20/h4-5,9,11,15-17H,3,6-8,10,12-13H2,1-2H3,(H,22,26)/t15-,16-,17+/m1/s1
InChIKeySXNUILMUOGHYRE-ZACQAIPSSA-N
MW400.55 g/mol
LogP3.83
Rot. Bonds6

About [(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate

[(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate (PubChem CID 163166501) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is [(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate.

Molecular Properties

Compound Name[(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
PubChem CID163166501
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name[(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
SMILESCCCNC(=O)OC[C@H]1C[C@H]2CCN1C[C@@H]2c1cc(-c2cccs2)nc(C)n1
InChIInChI=1S/C21H28N4O2S/c1-3-7-22-21(26)27-13-16-10-15-6-8-25(16)12-17(15)18-11-19(24-14(2)23-18)20-5-4-9-28-20/h4-5,9,11,15-17H,3,6-8,10,12-13H2,1-2H3,(H,22,26)/t15-,16-,17+/m1/s1
InChIKeySXNUILMUOGHYRE-ZACQAIPSSA-N
XLogP3.83
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
The IUPAC name of [(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate (CID 163166501) is [(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate.
What is the SMILES notation for [(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
The canonical SMILES for [(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate is CCCNC(=O)OC[C@H]1C[C@H]2CCN1C[C@@H]2c1cc(-c2cccs2)nc(C)n1.
What is the InChIKey of [(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
The InChIKey is SXNUILMUOGHYRE-ZACQAIPSSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-3-7-22-21(26)27-13-16-10-15-6-8-25(16)12-17(15)18-11-19(24-14(2)23-18)20-5-4-9-28-20/h4-5,9,11,15-17H,3,6-8,10,12-13H2,1-2H3,(H,22,26)/t15-,16-,17+/m1/s1.
What are the key properties of [(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
[(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate has a molecular weight of 400.55 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate is sourced from PubChem (CID 163166501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).