About N-[2-(4-benzylsulfanyl-2-methylanilino)-5-[(Z)-prop-1-enyl]pyrimidin-4-yl]-N-spiro[2.4]heptan-7-ylformamide
N-[2-(4-benzylsulfanyl-2-methylanilino)-5-[(Z)-prop-1-enyl]pyrimidin-4-yl]-N-spiro[2.4]heptan-7-ylformamide (PubChem CID 166118268) has the molecular formula C29H32N4OS
and a molecular weight of 484.67 g/mol. Its IUPAC name is N-[2-(4-benzylsulfanyl-2-methylanilino)-5-[(Z)-prop-1-enyl]pyrimidin-4-yl]-N-spiro[2.4]heptan-7-ylformamide.
Molecular Properties
| Compound Name | N-[2-(4-benzylsulfanyl-2-methylanilino)-5-[(Z)-prop-1-enyl]pyrimidin-4-yl]-N-spiro[2.4]heptan-7-ylformamide |
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| PubChem CID | 166118268 |
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| Molecular Formula | C29H32N4OS |
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| Molecular Weight | 484.67 g/mol |
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| Exact Mass | 484.23 |
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| IUPAC Name | N-[2-(4-benzylsulfanyl-2-methylanilino)-5-[(Z)-prop-1-enyl]pyrimidin-4-yl]-N-spiro[2.4]heptan-7-ylformamide |
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| SMILES | C/C=C\c1cnc(Nc2ccc(SCc3ccccc3)cc2C)nc1N(C=O)C1CCCC12CC2 |
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| InChI | InChI=1S/C29H32N4OS/c1-3-8-23-18-30-28(32-27(23)33(20-34)26-11-7-14-29(26)15-16-29)31-25-13-12-24(17-21(25)2)35-19-22-9-5-4-6-10-22/h3-6,8-10,12-13,17-18,20,26H,7,11,14-16,19H2,1-2H3,(H,30,31,32)/b8-3- |
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| InChIKey | HCFYXFVZRIALSP-BAQGIRSFSA-N |
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| XLogP | 7.15 |
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| TPSA | 58.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.67 |
| LogP ≤ 5 | 7.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-(4-benzylsulfanyl-2-methylanilino)-5-[(Z)-prop-1-enyl]pyrimidin-4-yl]-N-spiro[2.4]heptan-7-ylformamide?
The IUPAC name of N-[2-(4-benzylsulfanyl-2-methylanilino)-5-[(Z)-prop-1-enyl]pyrimidin-4-yl]-N-spiro[2.4]heptan-7-ylformamide (CID 166118268) is N-[2-(4-benzylsulfanyl-2-methylanilino)-5-[(Z)-prop-1-enyl]pyrimidin-4-yl]-N-spiro[2.4]heptan-7-ylformamide.
What is the SMILES notation for N-[2-(4-benzylsulfanyl-2-methylanilino)-5-[(Z)-prop-1-enyl]pyrimidin-4-yl]-N-spiro[2.4]heptan-7-ylformamide?
The canonical SMILES for N-[2-(4-benzylsulfanyl-2-methylanilino)-5-[(Z)-prop-1-enyl]pyrimidin-4-yl]-N-spiro[2.4]heptan-7-ylformamide is C/C=C\c1cnc(Nc2ccc(SCc3ccccc3)cc2C)nc1N(C=O)C1CCCC12CC2.
What is the InChIKey of N-[2-(4-benzylsulfanyl-2-methylanilino)-5-[(Z)-prop-1-enyl]pyrimidin-4-yl]-N-spiro[2.4]heptan-7-ylformamide?
The InChIKey is HCFYXFVZRIALSP-BAQGIRSFSA-N. The full InChI is InChI=1S/C29H32N4OS/c1-3-8-23-18-30-28(32-27(23)33(20-34)26-11-7-14-29(26)15-16-29)31-25-13-12-24(17-21(25)2)35-19-22-9-5-4-6-10-22/h3-6,8-10,12-13,17-18,20,26H,7,11,14-16,19H2,1-2H3,(H,30,31,32)/b8-3-.
What are the key properties of N-[2-(4-benzylsulfanyl-2-methylanilino)-5-[(Z)-prop-1-enyl]pyrimidin-4-yl]-N-spiro[2.4]heptan-7-ylformamide?
N-[2-(4-benzylsulfanyl-2-methylanilino)-5-[(Z)-prop-1-enyl]pyrimidin-4-yl]-N-spiro[2.4]heptan-7-ylformamide has a molecular weight of 484.67 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylsulfanyl-2-methylanilino)-5-[(Z)-prop-1-enyl]pyrimidin-4-yl]-N-spiro[2.4]heptan-7-ylformamide is sourced from PubChem (CID 166118268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).