About methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate
methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate (PubChem CID 153393248) has the molecular formula C27H24F3N5O3
and a molecular weight of 523.52 g/mol. Its IUPAC name is methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate.
Molecular Properties
| Compound Name | methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate |
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| PubChem CID | 153393248 |
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| Molecular Formula | C27H24F3N5O3 |
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| Molecular Weight | 523.52 g/mol |
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| Exact Mass | 523.18 |
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| IUPAC Name | methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate |
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| SMILES | COC(=O)Nc1ccc(CCOc2nc(N)nc(-c3ccc(F)cc3)c2-c2cc(C)nc(C(F)F)c2)cc1 |
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| InChI | InChI=1S/C27H24F3N5O3/c1-15-13-18(14-21(32-15)24(29)30)22-23(17-5-7-19(28)8-6-17)34-26(31)35-25(22)38-12-11-16-3-9-20(10-4-16)33-27(36)37-2/h3-10,13-14,24H,11-12H2,1-2H3,(H,33,36)(H2,31,34,35) |
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| InChIKey | ZBBRSFDNPXAHLT-UHFFFAOYSA-N |
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| XLogP | 5.97 |
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| TPSA | 112.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.52 |
| LogP ≤ 5 | 5.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate (CID 153393248) is methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate is COC(=O)Nc1ccc(CCOc2nc(N)nc(-c3ccc(F)cc3)c2-c2cc(C)nc(C(F)F)c2)cc1.
What is the InChIKey of methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate?
The InChIKey is ZBBRSFDNPXAHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O3/c1-15-13-18(14-21(32-15)24(29)30)22-23(17-5-7-19(28)8-6-17)34-26(31)35-25(22)38-12-11-16-3-9-20(10-4-16)33-27(36)37-2/h3-10,13-14,24H,11-12H2,1-2H3,(H,33,36)(H2,31,34,35).
What are the key properties of methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate?
methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate has a molecular weight of 523.52 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate is sourced from PubChem (CID 153393248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).