About 2-hydroxyethyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate
2-hydroxyethyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate (PubChem CID 54441379) has the molecular formula C26H25N5O8S
and a molecular weight of 567.58 g/mol. Its IUPAC name is 2-hydroxyethyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate.
Molecular Properties
| Compound Name | 2-hydroxyethyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate |
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| PubChem CID | 54441379 |
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| Molecular Formula | C26H25N5O8S |
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| Molecular Weight | 567.58 g/mol |
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| Exact Mass | 567.14 |
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| IUPAC Name | 2-hydroxyethyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate |
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| SMILES | COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(C(=O)OCCO)c2)nc1OC |
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| InChI | InChI=1S/C26H25N5O8S/c1-16-8-9-21(28-15-16)40(34,35)31-24-22(39-20-7-5-4-6-19(20)36-2)25(37-3)30-23(29-24)17-10-11-27-18(14-17)26(33)38-13-12-32/h4-11,14-15,32H,12-13H2,1-3H3,(H,29,30,31) |
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| InChIKey | WOIKVAGVNLNWHQ-UHFFFAOYSA-N |
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| XLogP | 3.00 |
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| TPSA | 171.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.58 |
| LogP ≤ 5 | 3.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
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Frequently Asked Questions
What is the IUPAC name of 2-hydroxyethyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate (CID 54441379) is 2-hydroxyethyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(C(=O)OCCO)c2)nc1OC.
What is the InChIKey of 2-hydroxyethyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate?
The InChIKey is WOIKVAGVNLNWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O8S/c1-16-8-9-21(28-15-16)40(34,35)31-24-22(39-20-7-5-4-6-19(20)36-2)25(37-3)30-23(29-24)17-10-11-27-18(14-17)26(33)38-13-12-32/h4-11,14-15,32H,12-13H2,1-3H3,(H,29,30,31).
What are the key properties of 2-hydroxyethyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate?
2-hydroxyethyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate has a molecular weight of 567.58 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 54441379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).