About (2S)-2-[[2-(diethylamino)-5-(2-methylpropyl)pyrimidin-4-yl]amino]-3-[4-(1-ethyl-4-methoxy-6-oxopyrimidin-5-yl)phenyl]propanoic acid
(2S)-2-[[2-(diethylamino)-5-(2-methylpropyl)pyrimidin-4-yl]amino]-3-[4-(1-ethyl-4-methoxy-6-oxopyrimidin-5-yl)phenyl]propanoic acid (PubChem CID 68680552) has the molecular formula C28H38N6O4
and a molecular weight of 522.65 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-(2-methylpropyl)pyrimidin-4-yl]amino]-3-[4-(1-ethyl-4-methoxy-6-oxopyrimidin-5-yl)phenyl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[2-(diethylamino)-5-(2-methylpropyl)pyrimidin-4-yl]amino]-3-[4-(1-ethyl-4-methoxy-6-oxopyrimidin-5-yl)phenyl]propanoic acid |
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| PubChem CID | 68680552 |
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| Molecular Formula | C28H38N6O4 |
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| Molecular Weight | 522.65 g/mol |
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| Exact Mass | 522.30 |
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| IUPAC Name | (2S)-2-[[2-(diethylamino)-5-(2-methylpropyl)pyrimidin-4-yl]amino]-3-[4-(1-ethyl-4-methoxy-6-oxopyrimidin-5-yl)phenyl]propanoic acid |
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| SMILES | CCN(CC)c1ncc(CC(C)C)c(N[C@@H](Cc2ccc(-c3c(OC)ncn(CC)c3=O)cc2)C(=O)O)n1 |
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| InChI | InChI=1S/C28H38N6O4/c1-7-33(8-2)28-29-16-21(14-18(4)5)24(32-28)31-22(27(36)37)15-19-10-12-20(13-11-19)23-25(38-6)30-17-34(9-3)26(23)35/h10-13,16-18,22H,7-9,14-15H2,1-6H3,(H,36,37)(H,29,31,32)/t22-/m0/s1 |
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| InChIKey | AZYOZSSPAPOHQM-QFIPXVFZSA-N |
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| XLogP | 3.88 |
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| TPSA | 122.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.65 |
| LogP ≤ 5 | 3.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze (2S)-2-[[2-(diethylamino)-5-(2-methylpropyl)pyrimidin-4-yl]amino]-3-[4-(1-ethyl-4-methoxy-6-oxopyrimidin-5-yl)phenyl]propanoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-(2-methylpropyl)pyrimidin-4-yl]amino]-3-[4-(1-ethyl-4-methoxy-6-oxopyrimidin-5-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(diethylamino)-5-(2-methylpropyl)pyrimidin-4-yl]amino]-3-[4-(1-ethyl-4-methoxy-6-oxopyrimidin-5-yl)phenyl]propanoic acid (CID 68680552) is (2S)-2-[[2-(diethylamino)-5-(2-methylpropyl)pyrimidin-4-yl]amino]-3-[4-(1-ethyl-4-methoxy-6-oxopyrimidin-5-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-(2-methylpropyl)pyrimidin-4-yl]amino]-3-[4-(1-ethyl-4-methoxy-6-oxopyrimidin-5-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-(2-methylpropyl)pyrimidin-4-yl]amino]-3-[4-(1-ethyl-4-methoxy-6-oxopyrimidin-5-yl)phenyl]propanoic acid is CCN(CC)c1ncc(CC(C)C)c(N[C@@H](Cc2ccc(-c3c(OC)ncn(CC)c3=O)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-(2-methylpropyl)pyrimidin-4-yl]amino]-3-[4-(1-ethyl-4-methoxy-6-oxopyrimidin-5-yl)phenyl]propanoic acid?
The InChIKey is AZYOZSSPAPOHQM-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H38N6O4/c1-7-33(8-2)28-29-16-21(14-18(4)5)24(32-28)31-22(27(36)37)15-19-10-12-20(13-11-19)23-25(38-6)30-17-34(9-3)26(23)35/h10-13,16-18,22H,7-9,14-15H2,1-6H3,(H,36,37)(H,29,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-5-(2-methylpropyl)pyrimidin-4-yl]amino]-3-[4-(1-ethyl-4-methoxy-6-oxopyrimidin-5-yl)phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-5-(2-methylpropyl)pyrimidin-4-yl]amino]-3-[4-(1-ethyl-4-methoxy-6-oxopyrimidin-5-yl)phenyl]propanoic acid has a molecular weight of 522.65 g/mol, XLogP of 3.88, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(diethylamino)-5-(2-methylpropyl)pyrimidin-4-yl]amino]-3-[4-(1-ethyl-4-methoxy-6-oxopyrimidin-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 68680552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).