About (2S)-2-[[2-(4-chloro-N-methylanilino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
(2S)-2-[[2-(4-chloro-N-methylanilino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 10166459) has the molecular formula C30H30ClN5O4
and a molecular weight of 560.05 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chloro-N-methylanilino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[2-(4-chloro-N-methylanilino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid |
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| PubChem CID | 10166459 |
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| Molecular Formula | C30H30ClN5O4 |
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| Molecular Weight | 560.05 g/mol |
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| Exact Mass | 559.20 |
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| IUPAC Name | (2S)-2-[[2-(4-chloro-N-methylanilino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid |
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| SMILES | Cc1ccccc1-c1cnc(N(C)c2ccc(Cl)cc2)nc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O |
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| InChI | InChI=1S/C30H30ClN5O4/c1-19-7-5-6-8-24(19)25-18-32-29(36(4)22-13-11-21(31)12-14-22)34-27(25)33-26(28(37)38)17-20-9-15-23(16-10-20)40-30(39)35(2)3/h5-16,18,26H,17H2,1-4H3,(H,37,38)(H,32,33,34)/t26-/m0/s1 |
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| InChIKey | FRVNKFKLLJOWQY-SANMLTNESA-N |
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| XLogP | 6.04 |
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| TPSA | 107.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.05 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[2-(4-chloro-N-methylanilino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(4-chloro-N-methylanilino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 10166459) is (2S)-2-[[2-(4-chloro-N-methylanilino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-chloro-N-methylanilino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-chloro-N-methylanilino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is Cc1ccccc1-c1cnc(N(C)c2ccc(Cl)cc2)nc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-chloro-N-methylanilino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is FRVNKFKLLJOWQY-SANMLTNESA-N. The full InChI is InChI=1S/C30H30ClN5O4/c1-19-7-5-6-8-24(19)25-18-32-29(36(4)22-13-11-21(31)12-14-22)34-27(25)33-26(28(37)38)17-20-9-15-23(16-10-20)40-30(39)35(2)3/h5-16,18,26H,17H2,1-4H3,(H,37,38)(H,32,33,34)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chloro-N-methylanilino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
(2S)-2-[[2-(4-chloro-N-methylanilino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 560.05 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chloro-N-methylanilino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10166459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).