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

C13H16N5O2+ — CID 135415111

IUPAC5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol
SMILESCc1c(O)c(/C=N/Nc2ncccn2)c(CO)c[n+]1C
InChIInChI=1S/C13H15N5O2/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/p+1
InChIKeyVBJZZYJUAUIXHH-UHFFFAOYSA-O
MW274.30 g/mol
LogP0.25
Rot. Bonds4

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

5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol (PubChem CID 135415111) has the molecular formula C13H16N5O2+ and a molecular weight of 274.30 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol.

Molecular Properties

Compound Name5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol
PubChem CID135415111
Molecular FormulaC13H16N5O2+
Molecular Weight274.30 g/mol
Exact Mass274.13
IUPAC Name5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol
SMILESCc1c(O)c(/C=N/Nc2ncccn2)c(CO)c[n+]1C
InChIInChI=1S/C13H15N5O2/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/p+1
InChIKeyVBJZZYJUAUIXHH-UHFFFAOYSA-O
XLogP0.25
TPSA94.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol?
The IUPAC name of 5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol (CID 135415111) is 5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol.
What is the SMILES notation for 5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol?
The canonical SMILES for 5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol is Cc1c(O)c(/C=N/Nc2ncccn2)c(CO)c[n+]1C.
What is the InChIKey of 5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol?
The InChIKey is VBJZZYJUAUIXHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15N5O2/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/p+1.
What are the key properties of 5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol?
5-(hydroxymethyl)-1,2-dimethyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-1-ium-3-ol has a molecular weight of 274.30 g/mol, XLogP of 0.25, 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 is sourced from PubChem (CID 135415111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).