About 2-(2-azabicyclo[2.2.2]octan-2-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
2-(2-azabicyclo[2.2.2]octan-2-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide (PubChem CID 118313652) has the molecular formula C27H30ClN5O2
and a molecular weight of 492.02 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.2]octan-2-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-(2-azabicyclo[2.2.2]octan-2-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide |
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| PubChem CID | 118313652 |
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| Molecular Formula | C27H30ClN5O2 |
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| Molecular Weight | 492.02 g/mol |
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| Exact Mass | 491.21 |
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| IUPAC Name | 2-(2-azabicyclo[2.2.2]octan-2-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide |
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| SMILES | O=C(NCc1ccccc1)c1cnc(N2CC3CCC2CC3)nc1NCc1ccc(CO)c(Cl)c1 |
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| InChI | InChI=1S/C27H30ClN5O2/c28-24-12-20(6-9-21(24)17-34)14-29-25-23(26(35)30-13-18-4-2-1-3-5-18)15-31-27(32-25)33-16-19-7-10-22(33)11-8-19/h1-6,9,12,15,19,22,34H,7-8,10-11,13-14,16-17H2,(H,30,35)(H,29,31,32) |
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| InChIKey | MIBJNHOUZRBORM-UHFFFAOYSA-N |
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| XLogP | 4.54 |
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| TPSA | 90.38 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 492.02 |
| LogP ≤ 5 | 4.54 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-(2-azabicyclo[2.2.2]octan-2-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(2-azabicyclo[2.2.2]octan-2-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide (CID 118313652) is 2-(2-azabicyclo[2.2.2]octan-2-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(2-azabicyclo[2.2.2]octan-2-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(2-azabicyclo[2.2.2]octan-2-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide is O=C(NCc1ccccc1)c1cnc(N2CC3CCC2CC3)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(2-azabicyclo[2.2.2]octan-2-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
The InChIKey is MIBJNHOUZRBORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c28-24-12-20(6-9-21(24)17-34)14-29-25-23(26(35)30-13-18-4-2-1-3-5-18)15-31-27(32-25)33-16-19-7-10-22(33)11-8-19/h1-6,9,12,15,19,22,34H,7-8,10-11,13-14,16-17H2,(H,30,35)(H,29,31,32).
What are the key properties of 2-(2-azabicyclo[2.2.2]octan-2-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
2-(2-azabicyclo[2.2.2]octan-2-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide has a molecular weight of 492.02 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.2]octan-2-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 118313652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).