About 6-(benzhydrylideneamino)-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
6-(benzhydrylideneamino)-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 91031059) has the molecular formula C27H24FN9
and a molecular weight of 493.55 g/mol. Its IUPAC name is 6-(benzhydrylideneamino)-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine.
Molecular Properties
| Compound Name | 6-(benzhydrylideneamino)-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine |
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| PubChem CID | 91031059 |
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| Molecular Formula | C27H24FN9 |
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| Molecular Weight | 493.55 g/mol |
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| Exact Mass | 493.21 |
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| IUPAC Name | 6-(benzhydrylideneamino)-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine |
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| SMILES | CC(Nc1nc(N=C(c2ccccc2)c2ccccc2)cc(Nc2cn(C)cn2)n1)c1ncc(F)cn1 |
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| InChI | InChI=1S/C27H24FN9/c1-18(26-29-14-21(28)15-30-26)32-27-35-22(33-24-16-37(2)17-31-24)13-23(36-27)34-25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-18H,1-2H3,(H2,32,33,35,36) |
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| InChIKey | HEYCQABETBLXRY-UHFFFAOYSA-N |
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| XLogP | 5.22 |
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| TPSA | 105.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.55 |
| LogP ≤ 5 | 5.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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 6-(benzhydrylideneamino)-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(benzhydrylideneamino)-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine (CID 91031059) is 6-(benzhydrylideneamino)-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(benzhydrylideneamino)-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(benzhydrylideneamino)-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine is CC(Nc1nc(N=C(c2ccccc2)c2ccccc2)cc(Nc2cn(C)cn2)n1)c1ncc(F)cn1.
What is the InChIKey of 6-(benzhydrylideneamino)-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is HEYCQABETBLXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN9/c1-18(26-29-14-21(28)15-30-26)32-27-35-22(33-24-16-37(2)17-31-24)13-23(36-27)34-25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-18H,1-2H3,(H2,32,33,35,36).
What are the key properties of 6-(benzhydrylideneamino)-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine?
6-(benzhydrylideneamino)-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 493.55 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzhydrylideneamino)-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 91031059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).