About 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(oxolan-2-ylmethyl)-4-(2-phenylethylamino)pyrimidine-5-carboxamide
2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(oxolan-2-ylmethyl)-4-(2-phenylethylamino)pyrimidine-5-carboxamide (PubChem CID 45488649) has the molecular formula C27H40N6O2
and a molecular weight of 480.66 g/mol. Its IUPAC name is 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(oxolan-2-ylmethyl)-4-(2-phenylethylamino)pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(oxolan-2-ylmethyl)-4-(2-phenylethylamino)pyrimidine-5-carboxamide |
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| PubChem CID | 45488649 |
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| Molecular Formula | C27H40N6O2 |
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| Molecular Weight | 480.66 g/mol |
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| Exact Mass | 480.32 |
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| IUPAC Name | 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(oxolan-2-ylmethyl)-4-(2-phenylethylamino)pyrimidine-5-carboxamide |
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| SMILES | CC1CCCCN1CCCNc1ncc(C(=O)NCC2CCCO2)c(NCCc2ccccc2)n1 |
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| InChI | InChI=1S/C27H40N6O2/c1-21-9-5-6-16-33(21)17-8-14-29-27-31-20-24(26(34)30-19-23-12-7-18-35-23)25(32-27)28-15-13-22-10-3-2-4-11-22/h2-4,10-11,20-21,23H,5-9,12-19H2,1H3,(H,30,34)(H2,28,29,31,32) |
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| InChIKey | OBFLKUHVJKMSEP-UHFFFAOYSA-N |
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| XLogP | 3.72 |
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| TPSA | 91.41 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 35 |
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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 | 480.66 |
| LogP ≤ 5 | 3.72 |
| H-Bond Donors ≤ 5 | 3 |
| 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-[3-(2-methylpiperidin-1-yl)propylamino]-N-(oxolan-2-ylmethyl)-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(oxolan-2-ylmethyl)-4-(2-phenylethylamino)pyrimidine-5-carboxamide (CID 45488649) is 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(oxolan-2-ylmethyl)-4-(2-phenylethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(oxolan-2-ylmethyl)-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(oxolan-2-ylmethyl)-4-(2-phenylethylamino)pyrimidine-5-carboxamide is CC1CCCCN1CCCNc1ncc(C(=O)NCC2CCCO2)c(NCCc2ccccc2)n1.
What is the InChIKey of 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(oxolan-2-ylmethyl)-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
The InChIKey is OBFLKUHVJKMSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O2/c1-21-9-5-6-16-33(21)17-8-14-29-27-31-20-24(26(34)30-19-23-12-7-18-35-23)25(32-27)28-15-13-22-10-3-2-4-11-22/h2-4,10-11,20-21,23H,5-9,12-19H2,1H3,(H,30,34)(H2,28,29,31,32).
What are the key properties of 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(oxolan-2-ylmethyl)-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(oxolan-2-ylmethyl)-4-(2-phenylethylamino)pyrimidine-5-carboxamide has a molecular weight of 480.66 g/mol, XLogP of 3.72, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(oxolan-2-ylmethyl)-4-(2-phenylethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).