About N-[4-methyl-3-[[4-(3-nitrophenyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
N-[4-methyl-3-[[4-(3-nitrophenyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 162658608) has the molecular formula C30H31N7O3
and a molecular weight of 537.62 g/mol. Its IUPAC name is N-[4-methyl-3-[[4-(3-nitrophenyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
Molecular Properties
| Compound Name | N-[4-methyl-3-[[4-(3-nitrophenyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
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| PubChem CID | 162658608 |
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| Molecular Formula | C30H31N7O3 |
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| Molecular Weight | 537.62 g/mol |
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| Exact Mass | 537.25 |
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| IUPAC Name | N-[4-methyl-3-[[4-(3-nitrophenyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
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| SMILES | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccc([N+](=O)[O-])c2)n1 |
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| InChI | InChI=1S/C30H31N7O3/c1-21-6-11-25(32-29(38)23-9-7-22(8-10-23)20-36-16-14-35(2)15-17-36)19-28(21)34-30-31-13-12-27(33-30)24-4-3-5-26(18-24)37(39)40/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,38)(H,31,33,34) |
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| InChIKey | KUYAMUSUBNIWOW-UHFFFAOYSA-N |
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| XLogP | 5.10 |
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| TPSA | 116.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 537.62 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-methyl-3-[[4-(3-nitrophenyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[4-methyl-3-[[4-(3-nitrophenyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 162658608) is N-[4-methyl-3-[[4-(3-nitrophenyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[4-methyl-3-[[4-(3-nitrophenyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[4-methyl-3-[[4-(3-nitrophenyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[4-methyl-3-[[4-(3-nitrophenyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is KUYAMUSUBNIWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3/c1-21-6-11-25(32-29(38)23-9-7-22(8-10-23)20-36-16-14-35(2)15-17-36)19-28(21)34-30-31-13-12-27(33-30)24-4-3-5-26(18-24)37(39)40/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,38)(H,31,33,34).
What are the key properties of N-[4-methyl-3-[[4-(3-nitrophenyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[4-methyl-3-[[4-(3-nitrophenyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 537.62 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[4-(3-nitrophenyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 162658608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).