About (2S)-2-[[2-(dimethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
(2S)-2-[[2-(dimethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 10161860) has the molecular formula C25H29N5O4
and a molecular weight of 463.54 g/mol. Its IUPAC name is (2S)-2-[[2-(dimethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[2-(dimethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid |
|---|
| PubChem CID | 10161860 |
|---|
| Molecular Formula | C25H29N5O4 |
|---|
| Molecular Weight | 463.54 g/mol |
|---|
| Exact Mass | 463.22 |
|---|
| IUPAC Name | (2S)-2-[[2-(dimethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid |
|---|
| SMILES | Cc1ccccc1-c1cnc(N(C)C)nc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O |
|---|
| InChI | InChI=1S/C25H29N5O4/c1-16-8-6-7-9-19(16)20-15-26-24(29(2)3)28-22(20)27-21(23(31)32)14-17-10-12-18(13-11-17)34-25(33)30(4)5/h6-13,15,21H,14H2,1-5H3,(H,31,32)(H,26,27,28)/t21-/m0/s1 |
|---|
| InChIKey | KFIPSMBXBXMGGF-NRFANRHFSA-N |
|---|
| XLogP | 3.69 |
|---|
| TPSA | 107.89 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 463.54 |
| LogP ≤ 5 | 3.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (2S)-2-[[2-(dimethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[2-(dimethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(dimethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 10161860) is (2S)-2-[[2-(dimethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(dimethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(dimethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is Cc1ccccc1-c1cnc(N(C)C)nc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(dimethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is KFIPSMBXBXMGGF-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-16-8-6-7-9-19(16)20-15-26-24(29(2)3)28-22(20)27-21(23(31)32)14-17-10-12-18(13-11-17)34-25(33)30(4)5/h6-13,15,21H,14H2,1-5H3,(H,31,32)(H,26,27,28)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-(dimethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
(2S)-2-[[2-(dimethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 463.54 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(dimethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10161860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).