[(5-hydroxy-1,6-dimethyl-3H-pyridin-1-ium-4-ylidene)amino]urea

C8H13N4O2+ — CID 67636903

IUPAC[(5-hydroxy-1,6-dimethyl-3H-pyridin-1-ium-4-ylidene)amino]urea
SMILESCC1=C(O)C(=NNC(N)=O)CC=[N+]1C
InChIInChI=1S/C8H12N4O2/c1-5-7(13)6(3-4-12(5)2)10-11-8(9)14/h4H,3H2,1-2H3,(H3-,9,11,13,14)/p+1
InChIKeyZQGULJSABLNAEH-UHFFFAOYSA-O
MW197.22 g/mol
LogP-0.08
Rot. Bonds1

About [(5-hydroxy-1,6-dimethyl-3H-pyridin-1-ium-4-ylidene)amino]urea

[(5-hydroxy-1,6-dimethyl-3H-pyridin-1-ium-4-ylidene)amino]urea (PubChem CID 67636903) has the molecular formula C8H13N4O2+ and a molecular weight of 197.22 g/mol. Its IUPAC name is [(5-hydroxy-1,6-dimethyl-3H-pyridin-1-ium-4-ylidene)amino]urea.

Molecular Properties

Compound Name[(5-hydroxy-1,6-dimethyl-3H-pyridin-1-ium-4-ylidene)amino]urea
PubChem CID67636903
Molecular FormulaC8H13N4O2+
Molecular Weight197.22 g/mol
Exact Mass197.10
IUPAC Name[(5-hydroxy-1,6-dimethyl-3H-pyridin-1-ium-4-ylidene)amino]urea
SMILESCC1=C(O)C(=NNC(N)=O)CC=[N+]1C
InChIInChI=1S/C8H12N4O2/c1-5-7(13)6(3-4-12(5)2)10-11-8(9)14/h4H,3H2,1-2H3,(H3-,9,11,13,14)/p+1
InChIKeyZQGULJSABLNAEH-UHFFFAOYSA-O
XLogP-0.08
TPSA90.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-hydroxy-1,6-dimethyl-3H-pyridin-1-ium-4-ylidene)amino]urea?
The IUPAC name of [(5-hydroxy-1,6-dimethyl-3H-pyridin-1-ium-4-ylidene)amino]urea (CID 67636903) is [(5-hydroxy-1,6-dimethyl-3H-pyridin-1-ium-4-ylidene)amino]urea.
What is the SMILES notation for [(5-hydroxy-1,6-dimethyl-3H-pyridin-1-ium-4-ylidene)amino]urea?
The canonical SMILES for [(5-hydroxy-1,6-dimethyl-3H-pyridin-1-ium-4-ylidene)amino]urea is CC1=C(O)C(=NNC(N)=O)CC=[N+]1C.
What is the InChIKey of [(5-hydroxy-1,6-dimethyl-3H-pyridin-1-ium-4-ylidene)amino]urea?
The InChIKey is ZQGULJSABLNAEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N4O2/c1-5-7(13)6(3-4-12(5)2)10-11-8(9)14/h4H,3H2,1-2H3,(H3-,9,11,13,14)/p+1.
What are the key properties of [(5-hydroxy-1,6-dimethyl-3H-pyridin-1-ium-4-ylidene)amino]urea?
[(5-hydroxy-1,6-dimethyl-3H-pyridin-1-ium-4-ylidene)amino]urea has a molecular weight of 197.22 g/mol, XLogP of -0.08, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-hydroxy-1,6-dimethyl-3H-pyridin-1-ium-4-ylidene)amino]urea is sourced from PubChem (CID 67636903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).