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

C16H20N5O4+ — CID 135464335

IUPACethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate
SMILESCCOC(=O)C[n+]1cc(CO)c(/C=N/Nc2ncccn2)c(O)c1C
InChIInChI=1S/C16H19N5O4/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/p+1
InChIKeyVGZXMBZPQAPHIL-UHFFFAOYSA-O
MW346.37 g/mol
LogP0.28
Rot. Bonds7

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

ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate (PubChem CID 135464335) has the molecular formula C16H20N5O4+ and a molecular weight of 346.37 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.

Molecular Properties

Compound Nameethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate
PubChem CID135464335
Molecular FormulaC16H20N5O4+
Molecular Weight346.37 g/mol
Exact Mass346.15
IUPAC Nameethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate
SMILESCCOC(=O)C[n+]1cc(CO)c(/C=N/Nc2ncccn2)c(O)c1C
InChIInChI=1S/C16H19N5O4/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/p+1
InChIKeyVGZXMBZPQAPHIL-UHFFFAOYSA-O
XLogP0.28
TPSA120.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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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?
The IUPAC name of ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate (CID 135464335) is ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate.
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?
The canonical SMILES for ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate is CCOC(=O)C[n+]1cc(CO)c(/C=N/Nc2ncccn2)c(O)c1C.
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?
The InChIKey is VGZXMBZPQAPHIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N5O4/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/p+1.
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?
ethyl 2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-1-yl]acetate has a molecular weight of 346.37 g/mol, XLogP of 0.28, 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 is sourced from PubChem (CID 135464335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).