About 2-(2-chloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide
2-(2-chloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide (PubChem CID 159890054) has the molecular formula C27H32ClN5O3
and a molecular weight of 510.04 g/mol. Its IUPAC name is 2-(2-chloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide.
Molecular Properties
| Compound Name | 2-(2-chloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide |
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| PubChem CID | 159890054 |
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| Molecular Formula | C27H32ClN5O3 |
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| Molecular Weight | 510.04 g/mol |
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| Exact Mass | 509.22 |
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| IUPAC Name | 2-(2-chloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide |
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| SMILES | COc1cc(CC(=O)N(C)c2cc(Cc3ccc(N4CCN(C)CC4)cc3)ncn2)c(Cl)c(OC)c1 |
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| InChI | InChI=1S/C27H32ClN5O3/c1-31-9-11-33(12-10-31)22-7-5-19(6-8-22)13-21-16-25(30-18-29-21)32(2)26(34)15-20-14-23(35-3)17-24(36-4)27(20)28/h5-8,14,16-18H,9-13,15H2,1-4H3 |
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| InChIKey | NUQDUHVFXWKJEF-UHFFFAOYSA-N |
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| XLogP | 3.70 |
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| TPSA | 71.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 510.04 |
| LogP ≤ 5 | 3.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(2-chloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-(2-chloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide (CID 159890054) is 2-(2-chloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(2-chloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(2-chloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide is COc1cc(CC(=O)N(C)c2cc(Cc3ccc(N4CCN(C)CC4)cc3)ncn2)c(Cl)c(OC)c1.
What is the InChIKey of 2-(2-chloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide?
The InChIKey is NUQDUHVFXWKJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O3/c1-31-9-11-33(12-10-31)22-7-5-19(6-8-22)13-21-16-25(30-18-29-21)32(2)26(34)15-20-14-23(35-3)17-24(36-4)27(20)28/h5-8,14,16-18H,9-13,15H2,1-4H3.
What are the key properties of 2-(2-chloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide?
2-(2-chloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide has a molecular weight of 510.04 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3,5-dimethoxyphenyl)-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 159890054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).