About 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine
5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine (PubChem CID 166938112) has the molecular formula C27H32FN7O
and a molecular weight of 489.60 g/mol. Its IUPAC name is 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine.
Molecular Properties
| Compound Name | 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine |
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| PubChem CID | 166938112 |
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| Molecular Formula | C27H32FN7O |
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| Molecular Weight | 489.60 g/mol |
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| Exact Mass | 489.27 |
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| IUPAC Name | 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine |
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| SMILES | [H]/N=C(\c1ccc(Oc2ccccc2F)cc1)c1c(N)ncnc1NC1CCN(C2CCNCC2)CC1 |
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| InChI | InChI=1S/C27H32FN7O/c28-22-3-1-2-4-23(22)36-21-7-5-18(6-8-21)25(29)24-26(30)32-17-33-27(24)34-19-11-15-35(16-12-19)20-9-13-31-14-10-20/h1-8,17,19-20,29,31H,9-16H2,(H3,30,32,33,34)/b29-25+ |
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| InChIKey | JSMUVTSNCGYUQF-XLVZBRSZSA-N |
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| XLogP | 4.03 |
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| TPSA | 112.18 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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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 | 489.60 |
| LogP ≤ 5 | 4.03 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine?
The IUPAC name of 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine (CID 166938112) is 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine is [H]/N=C(\c1ccc(Oc2ccccc2F)cc1)c1c(N)ncnc1NC1CCN(C2CCNCC2)CC1.
What is the InChIKey of 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine?
The InChIKey is JSMUVTSNCGYUQF-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H32FN7O/c28-22-3-1-2-4-23(22)36-21-7-5-18(6-8-21)25(29)24-26(30)32-17-33-27(24)34-19-11-15-35(16-12-19)20-9-13-31-14-10-20/h1-8,17,19-20,29,31H,9-16H2,(H3,30,32,33,34)/b29-25+.
What are the key properties of 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine?
5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine has a molecular weight of 489.60 g/mol, XLogP of 4.03, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 166938112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).