About [4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone
[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone (PubChem CID 42811195) has the molecular formula C30H27Cl2FN4O2
and a molecular weight of 565.48 g/mol. Its IUPAC name is [4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone.
Molecular Properties
| Compound Name | [4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone |
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| PubChem CID | 42811195 |
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| Molecular Formula | C30H27Cl2FN4O2 |
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| Molecular Weight | 565.48 g/mol |
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| Exact Mass | 564.15 |
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| IUPAC Name | [4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone |
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| SMILES | COCc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1c(F)cccc1Cl |
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| InChI | InChI=1S/C30H27Cl2FN4O2/c1-39-19-27-23(18-22-25(32)12-7-13-26(22)33)29(35-28(34-27)20-8-3-2-4-9-20)36-14-16-37(17-15-36)30(38)21-10-5-6-11-24(21)31/h2-13H,14-19H2,1H3 |
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| InChIKey | OLXQWPCVDDFSOS-UHFFFAOYSA-N |
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| XLogP | 6.29 |
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| TPSA | 58.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 565.48 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone?
The IUPAC name of [4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone (CID 42811195) is [4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone is COCc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1c(F)cccc1Cl.
What is the InChIKey of [4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone?
The InChIKey is OLXQWPCVDDFSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O2/c1-39-19-27-23(18-22-25(32)12-7-13-26(22)33)29(35-28(34-27)20-8-3-2-4-9-20)36-14-16-37(17-15-36)30(38)21-10-5-6-11-24(21)31/h2-13H,14-19H2,1H3.
What are the key properties of [4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone?
[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone has a molecular weight of 565.48 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-(methoxymethyl)-2-phenylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 42811195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).