About 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidine-2,4-diamine
4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 118889418) has the molecular formula C25H31ClN6O
and a molecular weight of 467.02 g/mol. Its IUPAC name is 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidine-2,4-diamine.
Molecular Properties
| Compound Name | 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidine-2,4-diamine |
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| PubChem CID | 118889418 |
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| Molecular Formula | C25H31ClN6O |
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| Molecular Weight | 467.02 g/mol |
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| Exact Mass | 466.22 |
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| IUPAC Name | 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidine-2,4-diamine |
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| SMILES | COc1cc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(C)C)ccc1Cl |
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| InChI | InChI=1S/C25H31ClN6O/c1-17(2)21-16-27-25(30-24(21)28-19-7-10-22(26)23(15-19)33-4)29-18-5-8-20(9-6-18)32-13-11-31(3)12-14-32/h5-10,15-17H,11-14H2,1-4H3,(H2,27,28,29,30) |
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| InChIKey | JJDLPPBFYATUIE-UHFFFAOYSA-N |
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| XLogP | 5.50 |
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| TPSA | 65.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 467.02 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidine-2,4-diamine (CID 118889418) is 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidine-2,4-diamine is COc1cc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(C)C)ccc1Cl.
What is the InChIKey of 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is JJDLPPBFYATUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O/c1-17(2)21-16-27-25(30-24(21)28-19-7-10-22(26)23(15-19)33-4)29-18-5-8-20(9-6-18)32-13-11-31(3)12-14-32/h5-10,15-17H,11-14H2,1-4H3,(H2,27,28,29,30).
What are the key properties of 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidine-2,4-diamine?
4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 467.02 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-3-methoxyphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 118889418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).