About [6-(1-acetylindol-5-yl)oxypyrimidin-4-yl]methyl methanesulfonate;1-[6-(1H-indol-5-yloxy)pyrimidin-4-yl]-N-methylmethanamine;methanamine
[6-(1-acetylindol-5-yl)oxypyrimidin-4-yl]methyl methanesulfonate;1-[6-(1H-indol-5-yloxy)pyrimidin-4-yl]-N-methylmethanamine;methanamine (PubChem CID 158045516) has the molecular formula C31H34N8O6S
and a molecular weight of 646.73 g/mol. Its IUPAC name is [6-(1-acetylindol-5-yl)oxypyrimidin-4-yl]methyl methanesulfonate;1-[6-(1H-indol-5-yloxy)pyrimidin-4-yl]-N-methylmethanamine;methanamine.
Molecular Properties
| Compound Name | [6-(1-acetylindol-5-yl)oxypyrimidin-4-yl]methyl methanesulfonate;1-[6-(1H-indol-5-yloxy)pyrimidin-4-yl]-N-methylmethanamine;methanamine |
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| PubChem CID | 158045516 |
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| Molecular Formula | C31H34N8O6S |
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| Molecular Weight | 646.73 g/mol |
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| Exact Mass | 646.23 |
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| IUPAC Name | [6-(1-acetylindol-5-yl)oxypyrimidin-4-yl]methyl methanesulfonate;1-[6-(1H-indol-5-yloxy)pyrimidin-4-yl]-N-methylmethanamine;methanamine |
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| SMILES | CC(=O)n1ccc2cc(Oc3cc(COS(C)(=O)=O)ncn3)ccc21.CN.CNCc1cc(Oc2ccc3[nH]ccc3c2)ncn1 |
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| InChI | InChI=1S/C16H15N3O5S.C14H14N4O.CH5N/c1-11(20)19-6-5-12-7-14(3-4-15(12)19)24-16-8-13(17-10-18-16)9-23-25(2,21)22;1-15-8-11-7-14(18-9-17-11)19-12-2-3-13-10(6-12)4-5-16-13;1-2/h3-8,10H,9H2,1-2H3;2-7,9,15-16H,8H2,1H3;2H2,1H3 |
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| InChIKey | FIVYYXYMKWVBAK-UHFFFAOYSA-N |
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| XLogP | 4.40 |
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| TPSA | 189.23 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 646.73 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Analyze [6-(1-acetylindol-5-yl)oxypyrimidin-4-yl]methyl methanesulfonate;1-[6-(1H-indol-5-yloxy)pyrimidin-4-yl]-N-methylmethanamine;methanamine with MolForge
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Frequently Asked Questions
What is the IUPAC name of [6-(1-acetylindol-5-yl)oxypyrimidin-4-yl]methyl methanesulfonate;1-[6-(1H-indol-5-yloxy)pyrimidin-4-yl]-N-methylmethanamine;methanamine?
The IUPAC name of [6-(1-acetylindol-5-yl)oxypyrimidin-4-yl]methyl methanesulfonate;1-[6-(1H-indol-5-yloxy)pyrimidin-4-yl]-N-methylmethanamine;methanamine (CID 158045516) is [6-(1-acetylindol-5-yl)oxypyrimidin-4-yl]methyl methanesulfonate;1-[6-(1H-indol-5-yloxy)pyrimidin-4-yl]-N-methylmethanamine;methanamine.
What is the SMILES notation for [6-(1-acetylindol-5-yl)oxypyrimidin-4-yl]methyl methanesulfonate;1-[6-(1H-indol-5-yloxy)pyrimidin-4-yl]-N-methylmethanamine;methanamine?
The canonical SMILES for [6-(1-acetylindol-5-yl)oxypyrimidin-4-yl]methyl methanesulfonate;1-[6-(1H-indol-5-yloxy)pyrimidin-4-yl]-N-methylmethanamine;methanamine is CC(=O)n1ccc2cc(Oc3cc(COS(C)(=O)=O)ncn3)ccc21.CN.CNCc1cc(Oc2ccc3[nH]ccc3c2)ncn1.
What is the InChIKey of [6-(1-acetylindol-5-yl)oxypyrimidin-4-yl]methyl methanesulfonate;1-[6-(1H-indol-5-yloxy)pyrimidin-4-yl]-N-methylmethanamine;methanamine?
The InChIKey is FIVYYXYMKWVBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S.C14H14N4O.CH5N/c1-11(20)19-6-5-12-7-14(3-4-15(12)19)24-16-8-13(17-10-18-16)9-23-25(2,21)22;1-15-8-11-7-14(18-9-17-11)19-12-2-3-13-10(6-12)4-5-16-13;1-2/h3-8,10H,9H2,1-2H3;2-7,9,15-16H,8H2,1H3;2H2,1H3.
What are the key properties of [6-(1-acetylindol-5-yl)oxypyrimidin-4-yl]methyl methanesulfonate;1-[6-(1H-indol-5-yloxy)pyrimidin-4-yl]-N-methylmethanamine;methanamine?
[6-(1-acetylindol-5-yl)oxypyrimidin-4-yl]methyl methanesulfonate;1-[6-(1H-indol-5-yloxy)pyrimidin-4-yl]-N-methylmethanamine;methanamine has a molecular weight of 646.73 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1-acetylindol-5-yl)oxypyrimidin-4-yl]methyl methanesulfonate;1-[6-(1H-indol-5-yloxy)pyrimidin-4-yl]-N-methylmethanamine;methanamine is sourced from PubChem (CID 158045516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).