About 2-[7-chloro-5-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
2-[7-chloro-5-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid (PubChem CID 11540264) has the molecular formula C24H18Cl2N4O3
and a molecular weight of 481.34 g/mol. Its IUPAC name is 2-[7-chloro-5-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[7-chloro-5-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid |
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| PubChem CID | 11540264 |
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| Molecular Formula | C24H18Cl2N4O3 |
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| Molecular Weight | 481.34 g/mol |
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| Exact Mass | 480.08 |
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| IUPAC Name | 2-[7-chloro-5-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid |
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| SMILES | O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)n2ccnc12 |
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| InChI | InChI=1S/C24H18Cl2N4O3/c25-17-6-1-15(2-7-17)5-10-21(31)28-18-8-3-16(4-9-18)13-20-29-23(26)19(14-22(32)33)24-27-11-12-30(20)24/h1-12H,13-14H2,(H,28,31)(H,32,33)/b10-5+ |
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| InChIKey | ILQOTUDJBVSBHS-BJMVGYQFSA-N |
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| XLogP | 4.91 |
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| TPSA | 96.59 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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 481.34 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[7-chloro-5-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
The IUPAC name of 2-[7-chloro-5-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid (CID 11540264) is 2-[7-chloro-5-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid.
What is the SMILES notation for 2-[7-chloro-5-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
The canonical SMILES for 2-[7-chloro-5-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid is O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)n2ccnc12.
What is the InChIKey of 2-[7-chloro-5-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
The InChIKey is ILQOTUDJBVSBHS-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H18Cl2N4O3/c25-17-6-1-15(2-7-17)5-10-21(31)28-18-8-3-16(4-9-18)13-20-29-23(26)19(14-22(32)33)24-27-11-12-30(20)24/h1-12H,13-14H2,(H,28,31)(H,32,33)/b10-5+.
What are the key properties of 2-[7-chloro-5-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
2-[7-chloro-5-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid has a molecular weight of 481.34 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid is sourced from PubChem (CID 11540264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).