About 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid
2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid (PubChem CID 11398334) has the molecular formula C31H33N5O3
and a molecular weight of 523.64 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid |
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| PubChem CID | 11398334 |
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| Molecular Formula | C31H33N5O3 |
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| Molecular Weight | 523.64 g/mol |
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| Exact Mass | 523.26 |
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| IUPAC Name | 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid |
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| SMILES | CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(N2CCCCC2)c1CC(=O)O |
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| InChI | InChI=1S/C31H33N5O3/c1-35(2)29-26(20-28(37)38)30(36-16-6-3-7-17-36)34-27(33-29)18-21-10-14-25(15-11-21)32-31(39)24-13-12-22-8-4-5-9-23(22)19-24/h4-5,8-15,19H,3,6-7,16-18,20H2,1-2H3,(H,32,39)(H,37,38) |
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| InChIKey | BJWSMNONLBPUSX-UHFFFAOYSA-N |
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| XLogP | 5.16 |
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| TPSA | 98.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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 | 523.64 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid (CID 11398334) is 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(N2CCCCC2)c1CC(=O)O.
What is the InChIKey of 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid?
The InChIKey is BJWSMNONLBPUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-35(2)29-26(20-28(37)38)30(36-16-6-3-7-17-36)34-27(33-29)18-21-10-14-25(15-11-21)32-31(39)24-13-12-22-8-4-5-9-23(22)19-24/h4-5,8-15,19H,3,6-7,16-18,20H2,1-2H3,(H,32,39)(H,37,38).
What are the key properties of 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid?
2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid has a molecular weight of 523.64 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-piperidin-1-ylpyrimidin-5-yl]acetic acid is sourced from PubChem (CID 11398334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).