About 2-[2-(2-chlorophenyl)ethylamino]-4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
2-[2-(2-chlorophenyl)ethylamino]-4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide (PubChem CID 71552622) has the molecular formula C25H33ClN6O2
and a molecular weight of 485.03 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)ethylamino]-4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-[2-(2-chlorophenyl)ethylamino]-4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide |
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| PubChem CID | 71552622 |
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| Molecular Formula | C25H33ClN6O2 |
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| Molecular Weight | 485.03 g/mol |
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| Exact Mass | 484.24 |
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| IUPAC Name | 2-[2-(2-chlorophenyl)ethylamino]-4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide |
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| SMILES | O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccccc2Cl)nc1NC1CCCC1 |
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| InChI | InChI=1S/C25H33ClN6O2/c26-21-10-4-1-7-18(21)12-14-28-25-29-17-20(23(31-25)30-19-8-2-3-9-19)24(34)27-13-6-16-32-15-5-11-22(32)33/h1,4,7,10,17,19H,2-3,5-6,8-9,11-16H2,(H,27,34)(H2,28,29,30,31) |
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| InChIKey | YOBQCCPFQVDWBF-UHFFFAOYSA-N |
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| XLogP | 3.88 |
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| TPSA | 99.25 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 485.03 |
| LogP ≤ 5 | 3.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[2-(2-chlorophenyl)ethylamino]-4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(2-chlorophenyl)ethylamino]-4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide (CID 71552622) is 2-[2-(2-chlorophenyl)ethylamino]-4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(2-chlorophenyl)ethylamino]-4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(2-chlorophenyl)ethylamino]-4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide is O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccccc2Cl)nc1NC1CCCC1.
What is the InChIKey of 2-[2-(2-chlorophenyl)ethylamino]-4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The InChIKey is YOBQCCPFQVDWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O2/c26-21-10-4-1-7-18(21)12-14-28-25-29-17-20(23(31-25)30-19-8-2-3-9-19)24(34)27-13-6-16-32-15-5-11-22(32)33/h1,4,7,10,17,19H,2-3,5-6,8-9,11-16H2,(H,27,34)(H2,28,29,30,31).
What are the key properties of 2-[2-(2-chlorophenyl)ethylamino]-4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
2-[2-(2-chlorophenyl)ethylamino]-4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide has a molecular weight of 485.03 g/mol, XLogP of 3.88, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)ethylamino]-4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 71552622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).