4-amino-N'-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

C11H13N7O3 — CID 135867698

IUPAC4-amino-N'-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1ncc(CO)c(/C=N/N=C(/N)c2nonc2N)c1O
InChIInChI=1S/C11H13N7O3/c1-5-9(20)7(6(4-19)2-14-5)3-15-16-10(12)8-11(13)18-21-17-8/h2-3,19-20H,4H2,1H3,(H2,12,16)(H2,13,18)/b15-3+
InChIKeyWTCXLPRUVJRAJN-CRKCGEKBSA-N
MW291.27 g/mol
LogP-0.71
Rot. Bonds4

About 4-amino-N'-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 135867698) has the molecular formula C11H13N7O3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-amino-N'-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID135867698
Molecular FormulaC11H13N7O3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name4-amino-N'-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1ncc(CO)c(/C=N/N=C(/N)c2nonc2N)c1O
InChIInChI=1S/C11H13N7O3/c1-5-9(20)7(6(4-19)2-14-5)3-15-16-10(12)8-11(13)18-21-17-8/h2-3,19-20H,4H2,1H3,(H2,12,16)(H2,13,18)/b15-3+
InChIKeyWTCXLPRUVJRAJN-CRKCGEKBSA-N
XLogP-0.71
TPSA169.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-N'-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (CID 135867698) is 4-amino-N'-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is Cc1ncc(CO)c(/C=N/N=C(/N)c2nonc2N)c1O.
What is the InChIKey of 4-amino-N'-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is WTCXLPRUVJRAJN-CRKCGEKBSA-N. The full InChI is InChI=1S/C11H13N7O3/c1-5-9(20)7(6(4-19)2-14-5)3-15-16-10(12)8-11(13)18-21-17-8/h2-3,19-20H,4H2,1H3,(H2,12,16)(H2,13,18)/b15-3+.
What are the key properties of 4-amino-N'-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 291.27 g/mol, XLogP of -0.71, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 135867698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).