About 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]acetic acid
2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]acetic acid (PubChem CID 157378202) has the molecular formula C22H22N6O2
and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]acetic acid.
Molecular Properties
| Compound Name | 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]acetic acid |
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| PubChem CID | 157378202 |
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| Molecular Formula | C22H22N6O2 |
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| Molecular Weight | 402.46 g/mol |
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| Exact Mass | 402.18 |
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| IUPAC Name | 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]acetic acid |
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| SMILES | Cc1cccc(-c2cc(C(/C=N/Cc3cccc(CC(=O)O)c3)=NN)nc(N)n2)c1 |
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| InChI | InChI=1S/C22H22N6O2/c1-14-4-2-7-17(8-14)18-11-19(27-22(23)26-18)20(28-24)13-25-12-16-6-3-5-15(9-16)10-21(29)30/h2-9,11,13H,10,12,24H2,1H3,(H,29,30)(H2,23,26,27)/b25-13+,28-20? |
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| InChIKey | KGXLZJPHERAUSS-ZJSINMLRSA-N |
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| XLogP | 2.60 |
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| TPSA | 139.84 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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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 | 402.46 |
| LogP ≤ 5 | 2.60 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]acetic acid (CID 157378202) is 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]acetic acid is Cc1cccc(-c2cc(C(/C=N/Cc3cccc(CC(=O)O)c3)=NN)nc(N)n2)c1.
What is the InChIKey of 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]acetic acid?
The InChIKey is KGXLZJPHERAUSS-ZJSINMLRSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-14-4-2-7-17(8-14)18-11-19(27-22(23)26-18)20(28-24)13-25-12-16-6-3-5-15(9-16)10-21(29)30/h2-9,11,13H,10,12,24H2,1H3,(H,29,30)(H2,23,26,27)/b25-13+,28-20?.
What are the key properties of 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]acetic acid?
2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]acetic acid has a molecular weight of 402.46 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[2-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 157378202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).