About N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]benzamide
N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]benzamide (PubChem CID 127024754) has the molecular formula C33H35ClN4O5
and a molecular weight of 603.12 g/mol. Its IUPAC name is N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]benzamide.
Molecular Properties
| Compound Name | N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]benzamide |
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| PubChem CID | 127024754 |
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| Molecular Formula | C33H35ClN4O5 |
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| Molecular Weight | 603.12 g/mol |
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| Exact Mass | 602.23 |
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| IUPAC Name | N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]benzamide |
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| SMILES | Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(OCCCCN3CCOCC3)c2)C(=O)c2ccc(O)cc2O)cc1 |
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| InChI | InChI=1S/C33H35ClN4O5/c1-23-21-35-33(34)36-31(23)25-7-9-26(10-8-25)38(32(41)29-12-11-27(39)20-30(29)40)22-24-5-4-6-28(19-24)43-16-3-2-13-37-14-17-42-18-15-37/h4-12,19-21,39-40H,2-3,13-18,22H2,1H3 |
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| InChIKey | WHDSYWKMHQACKG-UHFFFAOYSA-N |
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| XLogP | 5.85 |
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| TPSA | 108.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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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 | 603.12 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]benzamide?
The IUPAC name of N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]benzamide (CID 127024754) is N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]benzamide.
What is the SMILES notation for N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]benzamide?
The canonical SMILES for N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]benzamide is Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(OCCCCN3CCOCC3)c2)C(=O)c2ccc(O)cc2O)cc1.
What is the InChIKey of N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]benzamide?
The InChIKey is WHDSYWKMHQACKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4O5/c1-23-21-35-33(34)36-31(23)25-7-9-26(10-8-25)38(32(41)29-12-11-27(39)20-30(29)40)22-24-5-4-6-28(19-24)43-16-3-2-13-37-14-17-42-18-15-37/h4-12,19-21,39-40H,2-3,13-18,22H2,1H3.
What are the key properties of N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]benzamide?
N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]benzamide has a molecular weight of 603.12 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 127024754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).