ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate perchlorate

C16H20ClN5O8 — CID 135493621

About ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate perchlorate

ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate perchlorate (PubChem CID 135493621) has the molecular formula C16H20ClN5O8 and a molecular weight of 445.82 g/mol. Its IUPAC name is ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate perchlorate.

Molecular Properties

• Compound Name: ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate perchlorate
• PubChem CID: 135493621
• Molecular Formula: C16H20ClN5O8
• Molecular Weight: 445.82 g/mol
• Exact Mass: 445.10
• IUPAC Name: ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate perchlorate
• SMILES: CCOC(=O)C[n+]1cc(CO)c(/C=N/Nc2ncccn2)c(O)c1C.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C16H19N5O4.ClHO4/c1-3-25-14(23)9-21-8-12(10-22)13(15(24)11(21)2)7-19-20-16-17-5-4-6-18-16;2-1(3,4)5/h4-8,22,24H,3,9-10H2,1-2H3;(H,2,3,4,5)
• InChIKey: QYWXCJDZNOWEHU-UHFFFAOYSA-N
• XLogP: -4.48
• TPSA: 213.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.82
LogP ≤ 5	-4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate perchlorate?

The IUPAC name of ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate perchlorate (CID 135493621) is ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate perchlorate.

What is the SMILES notation for ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate perchlorate?

The canonical SMILES for ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate perchlorate is CCOC(=O)C[n+]1cc(CO)c(/C=N/Nc2ncccn2)c(O)c1C.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate perchlorate?

The InChIKey is QYWXCJDZNOWEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4.ClHO4/c1-3-25-14(23)9-21-8-12(10-22)13(15(24)11(21)2)7-19-20-16-17-5-4-6-18-16;2-1(3,4)5/h4-8,22,24H,3,9-10H2,1-2H3;(H,2,3,4,5).

What are the key properties of ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate perchlorate?

ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate perchlorate has a molecular weight of 445.82 g/mol, XLogP of -4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate perchlorate is sourced from PubChem (CID 135493621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).