About [2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
[2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (PubChem CID 22254996) has the molecular formula C29H29FN6O4
and a molecular weight of 544.59 g/mol. Its IUPAC name is [2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone |
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| PubChem CID | 22254996 |
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| Molecular Formula | C29H29FN6O4 |
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| Molecular Weight | 544.59 g/mol |
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| Exact Mass | 544.22 |
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| IUPAC Name | [2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone |
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| SMILES | CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccccc4)n3)[nH]2)OC1 |
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| InChI | InChI=1S/C29H29FN6O4/c1-29(27(37)36-13-15-38-16-14-36)17-39-26(40-18-29)25-34-23(19-7-9-20(30)10-8-19)24(35-25)22-11-12-31-28(33-22)32-21-5-3-2-4-6-21/h2-12,26H,13-18H2,1H3,(H,34,35)(H,31,32,33) |
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| InChIKey | OWOMGDAFVPFMMM-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 114.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.59 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (CID 22254996) is [2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccccc4)n3)[nH]2)OC1.
What is the InChIKey of [2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
The InChIKey is OWOMGDAFVPFMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O4/c1-29(27(37)36-13-15-38-16-14-36)17-39-26(40-18-29)25-34-23(19-7-9-20(30)10-8-19)24(35-25)22-11-12-31-28(33-22)32-21-5-3-2-4-6-21/h2-12,26H,13-18H2,1H3,(H,34,35)(H,31,32,33).
What are the key properties of [2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?
[2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone has a molecular weight of 544.59 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 22254996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).