5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol iodide

C13H16IN5O2 — CID 135415110

IUPAC5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol iodide
SMILESCc1c(O)c(/C=N/Nc2ncccn2)c(CO)c[n+]1C.[I-]
InChIInChI=1S/C13H15N5O2.HI/c1-9-12(20)11(10(8-19)7-18(9)2)6-16-17-13-14-4-3-5-15-13;/h3-7,19-20H,8H2,1-2H3;1H
InChIKeyWKZHLHSPLQJXOM-UHFFFAOYSA-N
MW401.21 g/mol
LogP-2.74
Rot. Bonds4

About 5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol iodide

5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol iodide (PubChem CID 135415110) has the molecular formula C13H16IN5O2 and a molecular weight of 401.21 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol iodide.

Molecular Properties

Compound Name5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol iodide
PubChem CID135415110
Molecular FormulaC13H16IN5O2
Molecular Weight401.21 g/mol
Exact Mass401.03
IUPAC Name5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol iodide
SMILESCc1c(O)c(/C=N/Nc2ncccn2)c(CO)c[n+]1C.[I-]
InChIInChI=1S/C13H15N5O2.HI/c1-9-12(20)11(10(8-19)7-18(9)2)6-16-17-13-14-4-3-5-15-13;/h3-7,19-20H,8H2,1-2H3;1H
InChIKeyWKZHLHSPLQJXOM-UHFFFAOYSA-N
XLogP-2.74
TPSA94.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 5-2.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol iodide?
The IUPAC name of 5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol iodide (CID 135415110) is 5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol iodide.
What is the SMILES notation for 5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol iodide?
The canonical SMILES for 5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol iodide is Cc1c(O)c(/C=N/Nc2ncccn2)c(CO)c[n+]1C.[I-].
What is the InChIKey of 5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol iodide?
The InChIKey is WKZHLHSPLQJXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2.HI/c1-9-12(20)11(10(8-19)7-18(9)2)6-16-17-13-14-4-3-5-15-13;/h3-7,19-20H,8H2,1-2H3;1H.
What are the key properties of 5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol iodide?
5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol iodide has a molecular weight of 401.21 g/mol, XLogP of -2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol iodide is sourced from PubChem (CID 135415110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).