About N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]-2-phenylethanesulfonamide
N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]-2-phenylethanesulfonamide (PubChem CID 10145418) has the molecular formula C29H27N7O6S
and a molecular weight of 601.65 g/mol. Its IUPAC name is N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]-2-phenylethanesulfonamide.
Molecular Properties
| Compound Name | N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]-2-phenylethanesulfonamide |
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| PubChem CID | 10145418 |
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| Molecular Formula | C29H27N7O6S |
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| Molecular Weight | 601.65 g/mol |
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| Exact Mass | 601.17 |
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| IUPAC Name | N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]-2-phenylethanesulfonamide |
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| SMILES | COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncccn1 |
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| InChI | InChI=1S/C29H27N7O6S/c1-39-22-11-5-6-12-23(22)42-24-25(36-43(37,38)20-13-21-9-3-2-4-10-21)34-27(26-30-14-7-15-31-26)35-28(24)40-18-19-41-29-32-16-8-17-33-29/h2-12,14-17H,13,18-20H2,1H3,(H,34,35,36) |
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| InChIKey | WSNWXTKIOPWVDW-UHFFFAOYSA-N |
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| XLogP | 3.97 |
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| TPSA | 160.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.65 |
| LogP ≤ 5 | 3.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]-2-phenylethanesulfonamide?
The IUPAC name of N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]-2-phenylethanesulfonamide (CID 10145418) is N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]-2-phenylethanesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(-c2ncccn2)nc1OCCOc1ncccn1.
What is the InChIKey of N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]-2-phenylethanesulfonamide?
The InChIKey is WSNWXTKIOPWVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O6S/c1-39-22-11-5-6-12-23(22)42-24-25(36-43(37,38)20-13-21-9-3-2-4-10-21)34-27(26-30-14-7-15-31-26)35-28(24)40-18-19-41-29-32-16-8-17-33-29/h2-12,14-17H,13,18-20H2,1H3,(H,34,35,36).
What are the key properties of N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]-2-phenylethanesulfonamide?
N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]-2-phenylethanesulfonamide has a molecular weight of 601.65 g/mol, XLogP of 3.97, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]-2-phenylethanesulfonamide is sourced from PubChem (CID 10145418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).