About 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol
1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85473058) has the molecular formula C28H37ClN4O6
and a molecular weight of 561.08 g/mol. Its IUPAC name is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol.
Molecular Properties
| Compound Name | 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol |
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| PubChem CID | 85473058 |
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| Molecular Formula | C28H37ClN4O6 |
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| Molecular Weight | 561.08 g/mol |
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| Exact Mass | 560.24 |
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| IUPAC Name | 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol |
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| SMILES | CNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccc(OC)c(OC)c3)cc(N(CCOC)CCOC)n2)c1 |
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| InChI | InChI=1S/C28H37ClN4O6/c1-30-17-22(34)18-39-23-13-20(12-21(29)15-23)28-31-24(19-6-7-25(37-4)26(14-19)38-5)16-27(32-28)33(8-10-35-2)9-11-36-3/h6-7,12-16,22,30,34H,8-11,17-18H2,1-5H3 |
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| InChIKey | DJRQFCYGIZUAQS-UHFFFAOYSA-N |
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| XLogP | 3.54 |
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| TPSA | 107.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 561.08 |
| LogP ≤ 5 | 3.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol (CID 85473058) is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccc(OC)c(OC)c3)cc(N(CCOC)CCOC)n2)c1.
What is the InChIKey of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is DJRQFCYGIZUAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O6/c1-30-17-22(34)18-39-23-13-20(12-21(29)15-23)28-31-24(19-6-7-25(37-4)26(14-19)38-5)16-27(32-28)33(8-10-35-2)9-11-36-3/h6-7,12-16,22,30,34H,8-11,17-18H2,1-5H3.
What are the key properties of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 561.08 g/mol, XLogP of 3.54, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85473058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).