About 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol
5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol (PubChem CID 22185448) has the molecular formula C30H29ClN6O2
and a molecular weight of 541.06 g/mol. Its IUPAC name is 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol.
Molecular Properties
| Compound Name | 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol |
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| PubChem CID | 22185448 |
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| Molecular Formula | C30H29ClN6O2 |
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| Molecular Weight | 541.06 g/mol |
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| Exact Mass | 540.20 |
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| IUPAC Name | 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol |
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| SMILES | CC(C)(CNCc1cccc(Oc2ccccc2)c1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1 |
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| InChI | InChI=1S/C30H29ClN6O2/c1-30(2,18-33-17-19-7-6-10-22(15-19)39-21-8-4-3-5-9-21)28-36-26(20-11-12-23(31)25(38)16-20)27(37-28)24-13-14-34-29(32)35-24/h3-16,33,38H,17-18H2,1-2H3,(H,36,37)(H2,32,34,35) |
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| InChIKey | FMMMGYSXVUFDRI-UHFFFAOYSA-N |
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| XLogP | 6.33 |
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| TPSA | 121.97 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.06 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol?
The IUPAC name of 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol (CID 22185448) is 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol.
What is the SMILES notation for 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol?
The canonical SMILES for 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol is CC(C)(CNCc1cccc(Oc2ccccc2)c1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1.
What is the InChIKey of 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol?
The InChIKey is FMMMGYSXVUFDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O2/c1-30(2,18-33-17-19-7-6-10-22(15-19)39-21-8-4-3-5-9-21)28-36-26(20-11-12-23(31)25(38)16-20)27(37-28)24-13-14-34-29(32)35-24/h3-16,33,38H,17-18H2,1-2H3,(H,36,37)(H2,32,34,35).
What are the key properties of 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol?
5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol has a molecular weight of 541.06 g/mol, XLogP of 6.33, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol is sourced from PubChem (CID 22185448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).