About 2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-5-carbonitrile
2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-5-carbonitrile (PubChem CID 130201351) has the molecular formula C25H32N6O2
and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-5-carbonitrile |
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| PubChem CID | 130201351 |
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| Molecular Formula | C25H32N6O2 |
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| Molecular Weight | 448.57 g/mol |
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| Exact Mass | 448.26 |
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| IUPAC Name | 2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-5-carbonitrile |
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| SMILES | COCCCN1C(=O)N(c2ncc(C#N)cn2)CC12CCC(c1ccccc1)(N(C)C)CC2 |
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| InChI | InChI=1S/C25H32N6O2/c1-29(2)25(21-8-5-4-6-9-21)12-10-24(11-13-25)19-30(22-27-17-20(16-26)18-28-22)23(32)31(24)14-7-15-33-3/h4-6,8-9,17-18H,7,10-15,19H2,1-3H3 |
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| InChIKey | HNVVWRSDOVXWTG-UHFFFAOYSA-N |
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| XLogP | 3.40 |
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| TPSA | 85.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 448.57 |
| LogP ≤ 5 | 3.40 |
| H-Bond Donors ≤ 5 | 0 |
| 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-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-5-carbonitrile (CID 130201351) is 2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-5-carbonitrile is COCCCN1C(=O)N(c2ncc(C#N)cn2)CC12CCC(c1ccccc1)(N(C)C)CC2.
What is the InChIKey of 2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is HNVVWRSDOVXWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-29(2)25(21-8-5-4-6-9-21)12-10-24(11-13-25)19-30(22-27-17-20(16-26)18-28-22)23(32)31(24)14-7-15-33-3/h4-6,8-9,17-18H,7,10-15,19H2,1-3H3.
What are the key properties of 2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-5-carbonitrile?
2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 448.57 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 130201351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).