About 3-[(1-decyltriazol-4-yl)methyl]-2-(furan-2-yl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
3-[(1-decyltriazol-4-yl)methyl]-2-(furan-2-yl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 127045935) has the molecular formula C25H29F3N6O2
and a molecular weight of 502.54 g/mol. Its IUPAC name is 3-[(1-decyltriazol-4-yl)methyl]-2-(furan-2-yl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 3-[(1-decyltriazol-4-yl)methyl]-2-(furan-2-yl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one |
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| PubChem CID | 127045935 |
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| Molecular Formula | C25H29F3N6O2 |
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| Molecular Weight | 502.54 g/mol |
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| Exact Mass | 502.23 |
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| IUPAC Name | 3-[(1-decyltriazol-4-yl)methyl]-2-(furan-2-yl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one |
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| SMILES | CCCCCCCCCCn1cc(Cn2c(-c3ccco3)nc3nc(C(F)(F)F)ccc3c2=O)nn1 |
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| InChI | InChI=1S/C25H29F3N6O2/c1-2-3-4-5-6-7-8-9-14-33-16-18(31-32-33)17-34-23(20-11-10-15-36-20)30-22-19(24(34)35)12-13-21(29-22)25(26,27)28/h10-13,15-16H,2-9,14,17H2,1H3 |
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| InChIKey | WTCYANXRVQXXHA-UHFFFAOYSA-N |
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| XLogP | 5.85 |
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| TPSA | 91.63 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 502.54 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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 3-[(1-decyltriazol-4-yl)methyl]-2-(furan-2-yl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(1-decyltriazol-4-yl)methyl]-2-(furan-2-yl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 127045935) is 3-[(1-decyltriazol-4-yl)methyl]-2-(furan-2-yl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(1-decyltriazol-4-yl)methyl]-2-(furan-2-yl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(1-decyltriazol-4-yl)methyl]-2-(furan-2-yl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CCCCCCCCCCn1cc(Cn2c(-c3ccco3)nc3nc(C(F)(F)F)ccc3c2=O)nn1.
What is the InChIKey of 3-[(1-decyltriazol-4-yl)methyl]-2-(furan-2-yl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is WTCYANXRVQXXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-2-3-4-5-6-7-8-9-14-33-16-18(31-32-33)17-34-23(20-11-10-15-36-20)30-22-19(24(34)35)12-13-21(29-22)25(26,27)28/h10-13,15-16H,2-9,14,17H2,1H3.
What are the key properties of 3-[(1-decyltriazol-4-yl)methyl]-2-(furan-2-yl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
3-[(1-decyltriazol-4-yl)methyl]-2-(furan-2-yl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 502.54 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-decyltriazol-4-yl)methyl]-2-(furan-2-yl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 127045935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).