About 5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylic acid;[5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidin-2-yl]methanol
5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylic acid;[5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidin-2-yl]methanol (PubChem CID 157073818) has the molecular formula C28H28Cl2N4O5
and a molecular weight of 571.46 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylic acid;[5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidin-2-yl]methanol.
Molecular Properties
| Compound Name | 5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylic acid;[5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidin-2-yl]methanol |
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| PubChem CID | 157073818 |
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| Molecular Formula | C28H28Cl2N4O5 |
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| Molecular Weight | 571.46 g/mol |
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| Exact Mass | 570.14 |
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| IUPAC Name | 5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylic acid;[5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidin-2-yl]methanol |
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| SMILES | COc1nc(C(=O)O)nc(C)c1Cc1ccccc1Cl.COc1nc(CO)nc(C)c1Cc1ccccc1Cl |
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| InChI | InChI=1S/C14H13ClN2O3.C14H15ClN2O2/c1-8-10(7-9-5-3-4-6-11(9)15)13(20-2)17-12(16-8)14(18)19;1-9-11(7-10-5-3-4-6-12(10)15)14(19-2)17-13(8-18)16-9/h3-6H,7H2,1-2H3,(H,18,19);3-6,18H,7-8H2,1-2H3 |
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| InChIKey | ACSUJKHBAIKKBW-UHFFFAOYSA-N |
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| XLogP | 5.27 |
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| TPSA | 127.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.46 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylic acid;[5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidin-2-yl]methanol?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylic acid;[5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidin-2-yl]methanol (CID 157073818) is 5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylic acid;[5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidin-2-yl]methanol.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylic acid;[5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidin-2-yl]methanol?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylic acid;[5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidin-2-yl]methanol is COc1nc(C(=O)O)nc(C)c1Cc1ccccc1Cl.COc1nc(CO)nc(C)c1Cc1ccccc1Cl.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylic acid;[5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidin-2-yl]methanol?
The InChIKey is ACSUJKHBAIKKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3.C14H15ClN2O2/c1-8-10(7-9-5-3-4-6-11(9)15)13(20-2)17-12(16-8)14(18)19;1-9-11(7-10-5-3-4-6-12(10)15)14(19-2)17-13(8-18)16-9/h3-6H,7H2,1-2H3,(H,18,19);3-6,18H,7-8H2,1-2H3.
What are the key properties of 5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylic acid;[5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidin-2-yl]methanol?
5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylic acid;[5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidin-2-yl]methanol has a molecular weight of 571.46 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylic acid;[5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidin-2-yl]methanol is sourced from PubChem (CID 157073818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).