About 5-(benzenecarboximidoyl)-4-N-[[2-(2-fluorophenyl)-8-methyl-1-methylideneisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine
5-(benzenecarboximidoyl)-4-N-[[2-(2-fluorophenyl)-8-methyl-1-methylideneisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine (PubChem CID 138659210) has the molecular formula C29H25FN6
and a molecular weight of 476.56 g/mol. Its IUPAC name is 5-(benzenecarboximidoyl)-4-N-[[2-(2-fluorophenyl)-8-methyl-1-methylideneisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine.
Molecular Properties
| Compound Name | 5-(benzenecarboximidoyl)-4-N-[[2-(2-fluorophenyl)-8-methyl-1-methylideneisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine |
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| PubChem CID | 138659210 |
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| Molecular Formula | C29H25FN6 |
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| Molecular Weight | 476.56 g/mol |
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| Exact Mass | 476.21 |
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| IUPAC Name | 5-(benzenecarboximidoyl)-4-N-[[2-(2-fluorophenyl)-8-methyl-1-methylideneisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine |
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| SMILES | [H]/N=C(\c1ccccc1)c1c(N)ncnc1NCC1=Cc2cccc(C)c2C(=C)N1c1ccccc1F |
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| InChI | InChI=1S/C29H25FN6/c1-18-9-8-12-21-15-22(36(19(2)25(18)21)24-14-7-6-13-23(24)30)16-33-29-26(28(32)34-17-35-29)27(31)20-10-4-3-5-11-20/h3-15,17,31H,2,16H2,1H3,(H3,32,33,34,35)/b31-27+ |
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| InChIKey | AOIIOSMIIMHJSG-TVKQRKNISA-N |
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| XLogP | 5.87 |
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| TPSA | 90.92 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 476.56 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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-(benzenecarboximidoyl)-4-N-[[2-(2-fluorophenyl)-8-methyl-1-methylideneisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-(benzenecarboximidoyl)-4-N-[[2-(2-fluorophenyl)-8-methyl-1-methylideneisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine (CID 138659210) is 5-(benzenecarboximidoyl)-4-N-[[2-(2-fluorophenyl)-8-methyl-1-methylideneisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-(benzenecarboximidoyl)-4-N-[[2-(2-fluorophenyl)-8-methyl-1-methylideneisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-(benzenecarboximidoyl)-4-N-[[2-(2-fluorophenyl)-8-methyl-1-methylideneisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine is [H]/N=C(\c1ccccc1)c1c(N)ncnc1NCC1=Cc2cccc(C)c2C(=C)N1c1ccccc1F.
What is the InChIKey of 5-(benzenecarboximidoyl)-4-N-[[2-(2-fluorophenyl)-8-methyl-1-methylideneisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine?
The InChIKey is AOIIOSMIIMHJSG-TVKQRKNISA-N. The full InChI is InChI=1S/C29H25FN6/c1-18-9-8-12-21-15-22(36(19(2)25(18)21)24-14-7-6-13-23(24)30)16-33-29-26(28(32)34-17-35-29)27(31)20-10-4-3-5-11-20/h3-15,17,31H,2,16H2,1H3,(H3,32,33,34,35)/b31-27+.
What are the key properties of 5-(benzenecarboximidoyl)-4-N-[[2-(2-fluorophenyl)-8-methyl-1-methylideneisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine?
5-(benzenecarboximidoyl)-4-N-[[2-(2-fluorophenyl)-8-methyl-1-methylideneisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine has a molecular weight of 476.56 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenecarboximidoyl)-4-N-[[2-(2-fluorophenyl)-8-methyl-1-methylideneisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 138659210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).