About 2-(4-benzylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
2-(4-benzylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethylamino)pyrimidine-5-carboxamide (PubChem CID 45488753) has the molecular formula C31H39N7O2
and a molecular weight of 541.70 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethylamino)pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-(4-benzylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethylamino)pyrimidine-5-carboxamide |
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| PubChem CID | 45488753 |
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| Molecular Formula | C31H39N7O2 |
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| Molecular Weight | 541.70 g/mol |
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| Exact Mass | 541.32 |
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| IUPAC Name | 2-(4-benzylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethylamino)pyrimidine-5-carboxamide |
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| SMILES | O=C(NCCCN1CCCC1=O)c1cnc(N2CCN(Cc3ccccc3)CC2)nc1NCCc1ccccc1 |
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| InChI | InChI=1S/C31H39N7O2/c39-28-13-7-17-37(28)18-8-15-33-30(40)27-23-34-31(35-29(27)32-16-14-25-9-3-1-4-10-25)38-21-19-36(20-22-38)24-26-11-5-2-6-12-26/h1-6,9-12,23H,7-8,13-22,24H2,(H,33,40)(H,32,34,35) |
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| InChIKey | RWUOGFGTXRCAHW-UHFFFAOYSA-N |
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| XLogP | 3.20 |
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| TPSA | 93.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.70 |
| LogP ≤ 5 | 3.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 2-(4-benzylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethylamino)pyrimidine-5-carboxamide (CID 45488753) is 2-(4-benzylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethylamino)pyrimidine-5-carboxamide is O=C(NCCCN1CCCC1=O)c1cnc(N2CCN(Cc3ccccc3)CC2)nc1NCCc1ccccc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
The InChIKey is RWUOGFGTXRCAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O2/c39-28-13-7-17-37(28)18-8-15-33-30(40)27-23-34-31(35-29(27)32-16-14-25-9-3-1-4-10-25)38-21-19-36(20-22-38)24-26-11-5-2-6-12-26/h1-6,9-12,23H,7-8,13-22,24H2,(H,33,40)(H,32,34,35).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
2-(4-benzylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethylamino)pyrimidine-5-carboxamide has a molecular weight of 541.70 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).