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

C16H20BrN5O4 — CID 135464334

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

ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide (PubChem CID 135464334) has the molecular formula C16H20BrN5O4 and a molecular weight of 426.27 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 bromide.

Molecular Properties

• Compound Name: ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide
• PubChem CID: 135464334
• Molecular Formula: C16H20BrN5O4
• Molecular Weight: 426.27 g/mol
• Exact Mass: 425.07
• IUPAC Name: ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide
• SMILES: CCOC(=O)C[n+]1cc(CO)c(/C=N/Nc2ncccn2)c(O)c1C.[Br-]
• InChI: InChI=1S/C16H19N5O4.BrH/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;/h4-8,22,24H,3,9-10H2,1-2H3;1H
• InChIKey: VQYJSFGFIFAFIM-UHFFFAOYSA-N
• XLogP: -2.72
• TPSA: 120.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.27
LogP ≤ 5	-2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 bromide?

The IUPAC name of ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide (CID 135464334) is ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide.

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 bromide?

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

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 bromide?

The InChIKey is VQYJSFGFIFAFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4.BrH/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;/h4-8,22,24H,3,9-10H2,1-2H3;1H.

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 bromide?

ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate bromide has a molecular weight of 426.27 g/mol, XLogP of -2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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 bromide is sourced from PubChem (CID 135464334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).