About 2-[4-[(4-butoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
2-[4-[(4-butoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 5142666) has the molecular formula C26H30N6O5S
and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-[4-[(4-butoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.
Molecular Properties
| Compound Name | 2-[4-[(4-butoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid |
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| PubChem CID | 5142666 |
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| Molecular Formula | C26H30N6O5S |
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| Molecular Weight | 538.63 g/mol |
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| Exact Mass | 538.20 |
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| IUPAC Name | 2-[4-[(4-butoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid |
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| SMILES | CCCCOC(=O)c1ccc(NC(=S)N2CCN(c3ncc4c(=O)c(C(=O)O)cn(CC)c4n3)CC2)cc1 |
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| InChI | InChI=1S/C26H30N6O5S/c1-3-5-14-37-24(36)17-6-8-18(9-7-17)28-26(38)32-12-10-31(11-13-32)25-27-15-19-21(33)20(23(34)35)16-30(4-2)22(19)29-25/h6-9,15-16H,3-5,10-14H2,1-2H3,(H,28,38)(H,34,35) |
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| InChIKey | SIMQJIGLMBBZDE-UHFFFAOYSA-N |
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| XLogP | 2.99 |
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| TPSA | 129.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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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 | 538.63 |
| LogP ≤ 5 | 2.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[(4-butoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[4-[(4-butoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 5142666) is 2-[4-[(4-butoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[4-[(4-butoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[4-[(4-butoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CCCCOC(=O)c1ccc(NC(=S)N2CCN(c3ncc4c(=O)c(C(=O)O)cn(CC)c4n3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-butoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is SIMQJIGLMBBZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5S/c1-3-5-14-37-24(36)17-6-8-18(9-7-17)28-26(38)32-12-10-31(11-13-32)25-27-15-19-21(33)20(23(34)35)16-30(4-2)22(19)29-25/h6-9,15-16H,3-5,10-14H2,1-2H3,(H,28,38)(H,34,35).
What are the key properties of 2-[4-[(4-butoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
2-[4-[(4-butoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 538.63 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-butoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 5142666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).