About 4-[[4-[4-chloro-2-[(2,6-difluorophenyl)-(methylideneamino)methyl]phenyl]-5-methylpyrimidin-2-yl]amino]benzoic acid
4-[[4-[4-chloro-2-[(2,6-difluorophenyl)-(methylideneamino)methyl]phenyl]-5-methylpyrimidin-2-yl]amino]benzoic acid (PubChem CID 134512022) has the molecular formula C26H19ClF2N4O2
and a molecular weight of 492.91 g/mol. Its IUPAC name is 4-[[4-[4-chloro-2-[(2,6-difluorophenyl)-(methylideneamino)methyl]phenyl]-5-methylpyrimidin-2-yl]amino]benzoic acid.
Molecular Properties
| Compound Name | 4-[[4-[4-chloro-2-[(2,6-difluorophenyl)-(methylideneamino)methyl]phenyl]-5-methylpyrimidin-2-yl]amino]benzoic acid |
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| PubChem CID | 134512022 |
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| Molecular Formula | C26H19ClF2N4O2 |
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| Molecular Weight | 492.91 g/mol |
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| Exact Mass | 492.12 |
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| IUPAC Name | 4-[[4-[4-chloro-2-[(2,6-difluorophenyl)-(methylideneamino)methyl]phenyl]-5-methylpyrimidin-2-yl]amino]benzoic acid |
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| SMILES | C=NC(c1cc(Cl)ccc1-c1nc(Nc2ccc(C(=O)O)cc2)ncc1C)c1c(F)cccc1F |
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| InChI | InChI=1S/C26H19ClF2N4O2/c1-14-13-31-26(32-17-9-6-15(7-10-17)25(34)35)33-23(14)18-11-8-16(27)12-19(18)24(30-2)22-20(28)4-3-5-21(22)29/h3-13,24H,2H2,1H3,(H,34,35)(H,31,32,33) |
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| InChIKey | SHCGZMSZLXSMOO-UHFFFAOYSA-N |
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| XLogP | 6.62 |
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| TPSA | 87.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.91 |
| LogP ≤ 5 | 6.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 4-[[4-[4-chloro-2-[(2,6-difluorophenyl)-(methylideneamino)methyl]phenyl]-5-methylpyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[4-chloro-2-[(2,6-difluorophenyl)-(methylideneamino)methyl]phenyl]-5-methylpyrimidin-2-yl]amino]benzoic acid (CID 134512022) is 4-[[4-[4-chloro-2-[(2,6-difluorophenyl)-(methylideneamino)methyl]phenyl]-5-methylpyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[4-chloro-2-[(2,6-difluorophenyl)-(methylideneamino)methyl]phenyl]-5-methylpyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[4-chloro-2-[(2,6-difluorophenyl)-(methylideneamino)methyl]phenyl]-5-methylpyrimidin-2-yl]amino]benzoic acid is C=NC(c1cc(Cl)ccc1-c1nc(Nc2ccc(C(=O)O)cc2)ncc1C)c1c(F)cccc1F.
What is the InChIKey of 4-[[4-[4-chloro-2-[(2,6-difluorophenyl)-(methylideneamino)methyl]phenyl]-5-methylpyrimidin-2-yl]amino]benzoic acid?
The InChIKey is SHCGZMSZLXSMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF2N4O2/c1-14-13-31-26(32-17-9-6-15(7-10-17)25(34)35)33-23(14)18-11-8-16(27)12-19(18)24(30-2)22-20(28)4-3-5-21(22)29/h3-13,24H,2H2,1H3,(H,34,35)(H,31,32,33).
What are the key properties of 4-[[4-[4-chloro-2-[(2,6-difluorophenyl)-(methylideneamino)methyl]phenyl]-5-methylpyrimidin-2-yl]amino]benzoic acid?
4-[[4-[4-chloro-2-[(2,6-difluorophenyl)-(methylideneamino)methyl]phenyl]-5-methylpyrimidin-2-yl]amino]benzoic acid has a molecular weight of 492.91 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-chloro-2-[(2,6-difluorophenyl)-(methylideneamino)methyl]phenyl]-5-methylpyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 134512022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).