4-amino-1-benzyl-5-hydroxy-6-methyl-3H-imidazo[4,5-c]pyridin-5-ium-2-one

C14H15N4O2+ — CID 71169401

IUPAC4-amino-1-benzyl-5-hydroxy-6-methyl-3H-imidazo[4,5-c]pyridin-5-ium-2-one
SMILESCc1cc2c([nH]c(=O)n2Cc2ccccc2)c(N)[n+]1O
InChIInChI=1S/C14H14N4O2/c1-9-7-11-12(13(15)18(9)20)16-14(19)17(11)8-10-5-3-2-4-6-10/h2-7,15,20H,8H2,1H3,(H,16,19)/p+1
InChIKeyMBWNKLDTOSWBKT-UHFFFAOYSA-O
MW271.30 g/mol
LogP0.79
Rot. Bonds2

About 4-amino-1-benzyl-5-hydroxy-6-methyl-3H-imidazo[4,5-c]pyridin-5-ium-2-one

4-amino-1-benzyl-5-hydroxy-6-methyl-3H-imidazo[4,5-c]pyridin-5-ium-2-one (PubChem CID 71169401) has the molecular formula C14H15N4O2+ and a molecular weight of 271.30 g/mol. Its IUPAC name is 4-amino-1-benzyl-5-hydroxy-6-methyl-3H-imidazo[4,5-c]pyridin-5-ium-2-one.

Molecular Properties

Compound Name4-amino-1-benzyl-5-hydroxy-6-methyl-3H-imidazo[4,5-c]pyridin-5-ium-2-one
PubChem CID71169401
Molecular FormulaC14H15N4O2+
Molecular Weight271.30 g/mol
Exact Mass271.12
IUPAC Name4-amino-1-benzyl-5-hydroxy-6-methyl-3H-imidazo[4,5-c]pyridin-5-ium-2-one
SMILESCc1cc2c([nH]c(=O)n2Cc2ccccc2)c(N)[n+]1O
InChIInChI=1S/C14H14N4O2/c1-9-7-11-12(13(15)18(9)20)16-14(19)17(11)8-10-5-3-2-4-6-10/h2-7,15,20H,8H2,1H3,(H,16,19)/p+1
InChIKeyMBWNKLDTOSWBKT-UHFFFAOYSA-O
XLogP0.79
TPSA87.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-benzyl-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 24765332
1-benzyl-4-(benzylamino)-6-methyl-3H-imidazo[4,5-c]pyridin-2-one
CID 58948131
3-[(4-hydroxyphenyl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206724
1-benzyl-4-(benzylamino)-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 67453942
1-benzyl-4-chloro-6-cyclopropyl-3H-imidazo[4,5-c]pyridin-2-one
CID 86614470
3-[(4-fluorophenyl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206721
7-methyl-3-[(3-methylphenyl)methyl]-1H-benzimidazol-2-one
CID 117206645
(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)methylphosphonic acid
CID 11771998
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
3-benzyl-7-propoxy-1H-benzimidazol-2-one
CID 91806779
5-amino-3-benzyl-1H-pyrimidine-2,4-dione
CID 15659209
7-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-hydroxyphenyl)methyl]-1H-benzimidazol-2-one
CID 121375946

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-benzyl-5-hydroxy-6-methyl-3H-imidazo[4,5-c]pyridin-5-ium-2-one?
The IUPAC name of 4-amino-1-benzyl-5-hydroxy-6-methyl-3H-imidazo[4,5-c]pyridin-5-ium-2-one (CID 71169401) is 4-amino-1-benzyl-5-hydroxy-6-methyl-3H-imidazo[4,5-c]pyridin-5-ium-2-one.
What is the SMILES notation for 4-amino-1-benzyl-5-hydroxy-6-methyl-3H-imidazo[4,5-c]pyridin-5-ium-2-one?
The canonical SMILES for 4-amino-1-benzyl-5-hydroxy-6-methyl-3H-imidazo[4,5-c]pyridin-5-ium-2-one is Cc1cc2c([nH]c(=O)n2Cc2ccccc2)c(N)[n+]1O.
What is the InChIKey of 4-amino-1-benzyl-5-hydroxy-6-methyl-3H-imidazo[4,5-c]pyridin-5-ium-2-one?
The InChIKey is MBWNKLDTOSWBKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14N4O2/c1-9-7-11-12(13(15)18(9)20)16-14(19)17(11)8-10-5-3-2-4-6-10/h2-7,15,20H,8H2,1H3,(H,16,19)/p+1.
What are the key properties of 4-amino-1-benzyl-5-hydroxy-6-methyl-3H-imidazo[4,5-c]pyridin-5-ium-2-one?
4-amino-1-benzyl-5-hydroxy-6-methyl-3H-imidazo[4,5-c]pyridin-5-ium-2-one has a molecular weight of 271.30 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-benzyl-5-hydroxy-6-methyl-3H-imidazo[4,5-c]pyridin-5-ium-2-one is sourced from PubChem (CID 71169401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).