About 2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 11214171) has the molecular formula C28H23ClN4O3
and a molecular weight of 498.97 g/mol. Its IUPAC name is 2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid |
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| PubChem CID | 11214171 |
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| Molecular Formula | C28H23ClN4O3 |
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| Molecular Weight | 498.97 g/mol |
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| Exact Mass | 498.15 |
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| IUPAC Name | 2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid |
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| SMILES | O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CC=CC1 |
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| InChI | InChI=1S/C28H23ClN4O3/c29-26-23(17-25(34)35)27(33-13-3-4-14-33)32-24(31-26)15-18-7-11-22(12-8-18)30-28(36)21-10-9-19-5-1-2-6-20(19)16-21/h1-12,16H,13-15,17H2,(H,30,36)(H,34,35) |
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| InChIKey | FEQHBGJZYPBKBZ-UHFFFAOYSA-N |
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| XLogP | 5.13 |
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| TPSA | 95.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.97 |
| LogP ≤ 5 | 5.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 11214171) is 2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N1CC=CC1.
What is the InChIKey of 2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is FEQHBGJZYPBKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O3/c29-26-23(17-25(34)35)27(33-13-3-4-14-33)32-24(31-26)15-18-7-11-22(12-8-18)30-28(36)21-10-9-19-5-1-2-6-20(19)16-21/h1-12,16H,13-15,17H2,(H,30,36)(H,34,35).
What are the key properties of 2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 498.97 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(2,5-dihydropyrrol-1-yl)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 11214171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).