About N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide
N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide (PubChem CID 118313568) has the molecular formula C26H28ClN5O3
and a molecular weight of 494.00 g/mol. Its IUPAC name is N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide |
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| PubChem CID | 118313568 |
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| Molecular Formula | C26H28ClN5O3 |
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| Molecular Weight | 494.00 g/mol |
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| Exact Mass | 493.19 |
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| IUPAC Name | N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide |
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| SMILES | O=C(NCc1ccccc1)c1cnc(N2C3CCC2COC3)nc1NCc1ccc(CO)c(Cl)c1 |
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| InChI | InChI=1S/C26H28ClN5O3/c27-23-10-18(6-7-19(23)14-33)12-28-24-22(25(34)29-11-17-4-2-1-3-5-17)13-30-26(31-24)32-20-8-9-21(32)16-35-15-20/h1-7,10,13,20-21,33H,8-9,11-12,14-16H2,(H,29,34)(H,28,30,31) |
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| InChIKey | MICQJBMFWCBMNH-UHFFFAOYSA-N |
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| XLogP | 3.53 |
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| TPSA | 99.61 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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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 | 494.00 |
| LogP ≤ 5 | 3.53 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide (CID 118313568) is N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide is O=C(NCc1ccccc1)c1cnc(N2C3CCC2COC3)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide?
The InChIKey is MICQJBMFWCBMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c27-23-10-18(6-7-19(23)14-33)12-28-24-22(25(34)29-11-17-4-2-1-3-5-17)13-30-26(31-24)32-20-8-9-21(32)16-35-15-20/h1-7,10,13,20-21,33H,8-9,11-12,14-16H2,(H,29,34)(H,28,30,31).
What are the key properties of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide?
N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide has a molecular weight of 494.00 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).