About [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-chlorobenzoate
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-chlorobenzoate (PubChem CID 18315656) has the molecular formula C29H26ClFN4O2
and a molecular weight of 517.00 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-chlorobenzoate.
Molecular Properties
| Compound Name | [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-chlorobenzoate |
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| PubChem CID | 18315656 |
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| Molecular Formula | C29H26ClFN4O2 |
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| Molecular Weight | 517.00 g/mol |
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| Exact Mass | 516.17 |
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| IUPAC Name | [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-chlorobenzoate |
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| SMILES | Cc1c(COC(=O)c2ccccc2Cl)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C |
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| InChI | InChI=1S/C29H26ClFN4O2/c1-18-26(17-37-28(36)24-9-5-6-10-25(24)30)33-29(32-22-13-11-21(31)12-14-22)34-27(18)35-16-15-20-7-3-4-8-23(20)19(35)2/h3-14,19H,15-17H2,1-2H3,(H,32,33,34) |
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| InChIKey | UVJXDSIMODYHLF-UHFFFAOYSA-N |
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| XLogP | 6.80 |
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| TPSA | 67.35 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.00 |
| LogP ≤ 5 | 6.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-chlorobenzoate?
The IUPAC name of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-chlorobenzoate (CID 18315656) is [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-chlorobenzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-chlorobenzoate?
The canonical SMILES for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-chlorobenzoate is Cc1c(COC(=O)c2ccccc2Cl)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C.
What is the InChIKey of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-chlorobenzoate?
The InChIKey is UVJXDSIMODYHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O2/c1-18-26(17-37-28(36)24-9-5-6-10-25(24)30)33-29(32-22-13-11-21(31)12-14-22)34-27(18)35-16-15-20-7-3-4-8-23(20)19(35)2/h3-14,19H,15-17H2,1-2H3,(H,32,33,34).
What are the key properties of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-chlorobenzoate?
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-chlorobenzoate has a molecular weight of 517.00 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-chlorobenzoate is sourced from PubChem (CID 18315656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).