About methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-2-methylsulfanyl-6-oxopyrimidin-1-yl]-4-methylbenzoate
methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-2-methylsulfanyl-6-oxopyrimidin-1-yl]-4-methylbenzoate (PubChem CID 24875784) has the molecular formula C37H39FN6O5S
and a molecular weight of 698.82 g/mol. Its IUPAC name is methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-2-methylsulfanyl-6-oxopyrimidin-1-yl]-4-methylbenzoate.
Molecular Properties
| Compound Name | methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-2-methylsulfanyl-6-oxopyrimidin-1-yl]-4-methylbenzoate |
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| PubChem CID | 24875784 |
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| Molecular Formula | C37H39FN6O5S |
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| Molecular Weight | 698.82 g/mol |
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| Exact Mass | 698.27 |
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| IUPAC Name | methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-2-methylsulfanyl-6-oxopyrimidin-1-yl]-4-methylbenzoate |
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| SMILES | COC(=O)c1ccc(C)c(-n2c(SC)nc(OCc3ccc(F)cc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2=O)c1 |
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| InChI | InChI=1S/C37H39FN6O5S/c1-22-8-14-28(15-9-22)44-31(18-30(42-44)37(3,4)5)40-35(47)39-20-26-16-27(38)13-12-25(26)21-49-32-19-33(45)43(36(41-32)50-7)29-17-24(34(46)48-6)11-10-23(29)2/h8-19H,20-21H2,1-7H3,(H2,39,40,47) |
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| InChIKey | VLTUKDPJRSUPDF-UHFFFAOYSA-N |
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| XLogP | 6.88 |
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| TPSA | 129.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 698.82 |
| LogP ≤ 5 | 6.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-2-methylsulfanyl-6-oxopyrimidin-1-yl]-4-methylbenzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-2-methylsulfanyl-6-oxopyrimidin-1-yl]-4-methylbenzoate?
The IUPAC name of methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-2-methylsulfanyl-6-oxopyrimidin-1-yl]-4-methylbenzoate (CID 24875784) is methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-2-methylsulfanyl-6-oxopyrimidin-1-yl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-2-methylsulfanyl-6-oxopyrimidin-1-yl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-2-methylsulfanyl-6-oxopyrimidin-1-yl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-n2c(SC)nc(OCc3ccc(F)cc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2=O)c1.
What is the InChIKey of methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-2-methylsulfanyl-6-oxopyrimidin-1-yl]-4-methylbenzoate?
The InChIKey is VLTUKDPJRSUPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN6O5S/c1-22-8-14-28(15-9-22)44-31(18-30(42-44)37(3,4)5)40-35(47)39-20-26-16-27(38)13-12-25(26)21-49-32-19-33(45)43(36(41-32)50-7)29-17-24(34(46)48-6)11-10-23(29)2/h8-19H,20-21H2,1-7H3,(H2,39,40,47).
What are the key properties of methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-2-methylsulfanyl-6-oxopyrimidin-1-yl]-4-methylbenzoate?
methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-2-methylsulfanyl-6-oxopyrimidin-1-yl]-4-methylbenzoate has a molecular weight of 698.82 g/mol, XLogP of 6.88, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-2-methylsulfanyl-6-oxopyrimidin-1-yl]-4-methylbenzoate is sourced from PubChem (CID 24875784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).