About N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-phenylpyrimidin-4-amine
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-phenylpyrimidin-4-amine (PubChem CID 59443413) has the molecular formula C34H41N5O
and a molecular weight of 535.74 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-phenylpyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-phenylpyrimidin-4-amine |
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| PubChem CID | 59443413 |
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| Molecular Formula | C34H41N5O |
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| Molecular Weight | 535.74 g/mol |
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| Exact Mass | 535.33 |
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| IUPAC Name | N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-phenylpyrimidin-4-amine |
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| SMILES | COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(-c4ccccc4)n3)CC2(C)C)cc1 |
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| InChI | InChI=1S/C34H41N5O/c1-24-13-14-26(33(2,3)4)21-29(24)35-31-22-30(25-11-9-8-10-12-25)36-32(37-31)38-19-20-39(34(5,6)23-38)27-15-17-28(40-7)18-16-27/h8-18,21-22H,19-20,23H2,1-7H3,(H,35,36,37) |
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| InChIKey | WTSDLSWUQOVZLC-UHFFFAOYSA-N |
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| XLogP | 7.61 |
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| TPSA | 53.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 535.74 |
| LogP ≤ 5 | 7.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-phenylpyrimidin-4-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-phenylpyrimidin-4-amine (CID 59443413) is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-phenylpyrimidin-4-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-phenylpyrimidin-4-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-phenylpyrimidin-4-amine is COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(-c4ccccc4)n3)CC2(C)C)cc1.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-phenylpyrimidin-4-amine?
The InChIKey is WTSDLSWUQOVZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O/c1-24-13-14-26(33(2,3)4)21-29(24)35-31-22-30(25-11-9-8-10-12-25)36-32(37-31)38-19-20-39(34(5,6)23-38)27-15-17-28(40-7)18-16-27/h8-18,21-22H,19-20,23H2,1-7H3,(H,35,36,37).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-phenylpyrimidin-4-amine?
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-phenylpyrimidin-4-amine has a molecular weight of 535.74 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-6-phenylpyrimidin-4-amine is sourced from PubChem (CID 59443413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).