About [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (PubChem CID 54586148) has the molecular formula C33H29N5O3
and a molecular weight of 543.63 g/mol. Its IUPAC name is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone |
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| PubChem CID | 54586148 |
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| Molecular Formula | C33H29N5O3 |
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| Molecular Weight | 543.63 g/mol |
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| Exact Mass | 543.23 |
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| IUPAC Name | [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone |
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| SMILES | Cc1ccc(-c2nc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)ncc2-c2ccc3c(c2)OCCO3)cc1 |
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| InChI | InChI=1S/C33H29N5O3/c1-22-6-8-23(9-7-22)31-27(24-10-11-29-30(19-24)41-17-16-40-29)21-35-32(36-31)33(39)38-14-12-37(13-15-38)26-18-25-4-2-3-5-28(25)34-20-26/h2-11,18-21H,12-17H2,1H3 |
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| InChIKey | CLJJMLRNWZVICC-UHFFFAOYSA-N |
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| XLogP | 5.40 |
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| TPSA | 80.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.63 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (CID 54586148) is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is Cc1ccc(-c2nc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)ncc2-c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The InChIKey is CLJJMLRNWZVICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O3/c1-22-6-8-23(9-7-22)31-27(24-10-11-29-30(19-24)41-17-16-40-29)21-35-32(36-31)33(39)38-14-12-37(13-15-38)26-18-25-4-2-3-5-28(25)34-20-26/h2-11,18-21H,12-17H2,1H3.
What are the key properties of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone has a molecular weight of 543.63 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 54586148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).