About (6Z)-2-[1-(2-cyanophenyl)-1-[1-(2-methoxyethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-propylidenepyrimidine-4-carboxylic acid
(6Z)-2-[1-(2-cyanophenyl)-1-[1-(2-methoxyethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-propylidenepyrimidine-4-carboxylic acid (PubChem CID 166100058) has the molecular formula C26H31N5O4
and a molecular weight of 477.57 g/mol. Its IUPAC name is (6Z)-2-[1-(2-cyanophenyl)-1-[1-(2-methoxyethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-propylidenepyrimidine-4-carboxylic acid.
Molecular Properties
| Compound Name | (6Z)-2-[1-(2-cyanophenyl)-1-[1-(2-methoxyethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-propylidenepyrimidine-4-carboxylic acid |
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| PubChem CID | 166100058 |
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| Molecular Formula | C26H31N5O4 |
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| Molecular Weight | 477.57 g/mol |
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| Exact Mass | 477.24 |
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| IUPAC Name | (6Z)-2-[1-(2-cyanophenyl)-1-[1-(2-methoxyethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-propylidenepyrimidine-4-carboxylic acid |
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| SMILES | CC/C=C1/C(OC)=C(C(=O)O)N=C(C(C)C(c2cnn(CCOC)c2)c2ccccc2C#N)N1C |
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| InChI | InChI=1S/C26H31N5O4/c1-6-9-21-24(35-5)23(26(32)33)29-25(30(21)3)17(2)22(20-11-8-7-10-18(20)14-27)19-15-28-31(16-19)12-13-34-4/h7-11,15-17,22H,6,12-13H2,1-5H3,(H,32,33)/b21-9- |
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| InChIKey | NAQRRHMEWKBJQZ-NKVSQWTQSA-N |
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| XLogP | 3.75 |
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| TPSA | 112.97 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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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 | 477.57 |
| LogP ≤ 5 | 3.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze (6Z)-2-[1-(2-cyanophenyl)-1-[1-(2-methoxyethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-propylidenepyrimidine-4-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (6Z)-2-[1-(2-cyanophenyl)-1-[1-(2-methoxyethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-propylidenepyrimidine-4-carboxylic acid?
The IUPAC name of (6Z)-2-[1-(2-cyanophenyl)-1-[1-(2-methoxyethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-propylidenepyrimidine-4-carboxylic acid (CID 166100058) is (6Z)-2-[1-(2-cyanophenyl)-1-[1-(2-methoxyethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-propylidenepyrimidine-4-carboxylic acid.
What is the SMILES notation for (6Z)-2-[1-(2-cyanophenyl)-1-[1-(2-methoxyethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-propylidenepyrimidine-4-carboxylic acid?
The canonical SMILES for (6Z)-2-[1-(2-cyanophenyl)-1-[1-(2-methoxyethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-propylidenepyrimidine-4-carboxylic acid is CC/C=C1/C(OC)=C(C(=O)O)N=C(C(C)C(c2cnn(CCOC)c2)c2ccccc2C#N)N1C.
What is the InChIKey of (6Z)-2-[1-(2-cyanophenyl)-1-[1-(2-methoxyethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-propylidenepyrimidine-4-carboxylic acid?
The InChIKey is NAQRRHMEWKBJQZ-NKVSQWTQSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-6-9-21-24(35-5)23(26(32)33)29-25(30(21)3)17(2)22(20-11-8-7-10-18(20)14-27)19-15-28-31(16-19)12-13-34-4/h7-11,15-17,22H,6,12-13H2,1-5H3,(H,32,33)/b21-9-.
What are the key properties of (6Z)-2-[1-(2-cyanophenyl)-1-[1-(2-methoxyethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-propylidenepyrimidine-4-carboxylic acid?
(6Z)-2-[1-(2-cyanophenyl)-1-[1-(2-methoxyethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-propylidenepyrimidine-4-carboxylic acid has a molecular weight of 477.57 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-[1-(2-cyanophenyl)-1-[1-(2-methoxyethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-propylidenepyrimidine-4-carboxylic acid is sourced from PubChem (CID 166100058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).