About methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate
methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate (PubChem CID 59461801) has the molecular formula C29H24FN7O5
and a molecular weight of 569.55 g/mol. Its IUPAC name is methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate |
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| PubChem CID | 59461801 |
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| Molecular Formula | C29H24FN7O5 |
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| Molecular Weight | 569.55 g/mol |
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| Exact Mass | 569.18 |
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| IUPAC Name | methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate |
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| SMILES | COC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc(On3nnc4ccccc43)n2)cc1 |
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| InChI | InChI=1S/C29H24FN7O5/c1-17-13-19(9-12-21(17)30)16-32-27(39)24-14-23(26(38)31-15-18-7-10-20(11-8-18)28(40)41-2)33-29(34-24)42-37-25-6-4-3-5-22(25)35-36-37/h3-14H,15-16H2,1-2H3,(H,31,38)(H,32,39) |
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| InChIKey | JNYGHIIKPGUZEK-UHFFFAOYSA-N |
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| XLogP | 3.16 |
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| TPSA | 150.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 569.55 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate (CID 59461801) is methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc(On3nnc4ccccc43)n2)cc1.
What is the InChIKey of methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate?
The InChIKey is JNYGHIIKPGUZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN7O5/c1-17-13-19(9-12-21(17)30)16-32-27(39)24-14-23(26(38)31-15-18-7-10-20(11-8-18)28(40)41-2)33-29(34-24)42-37-25-6-4-3-5-22(25)35-36-37/h3-14H,15-16H2,1-2H3,(H,31,38)(H,32,39).
What are the key properties of methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate?
methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate has a molecular weight of 569.55 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 59461801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).