N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide

C17H18BrN6O5+ — CID 137269381

IUPACN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide
SMILESCOc1cc(/C=N\NC(=O)C[N+]2=CN=C3C2C(=O)N(C)C(=O)N3C)cc(Br)c1O
InChIInChI=1S/C17H17BrN6O5/c1-22-15-13(16(27)23(2)17(22)28)24(8-19-15)7-12(25)21-20-6-9-4-10(18)14(26)11(5-9)29-3/h4-6,8,13H,7H2,1-3H3,(H-,20,21,25,26)/p+1
InChIKeyHXCYSXLTBVYDIJ-UHFFFAOYSA-O
MW466.27 g/mol
LogP-0.04
Rot. Bonds5

About N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide (PubChem CID 137269381) has the molecular formula C17H18BrN6O5+ and a molecular weight of 466.27 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide
PubChem CID137269381
Molecular FormulaC17H18BrN6O5+
Molecular Weight466.27 g/mol
Exact Mass465.05
IUPAC NameN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide
SMILESCOc1cc(/C=N\NC(=O)C[N+]2=CN=C3C2C(=O)N(C)C(=O)N3C)cc(Br)c1O
InChIInChI=1S/C17H17BrN6O5/c1-22-15-13(16(27)23(2)17(22)28)24(8-19-15)7-12(25)21-20-6-9-4-10(18)14(26)11(5-9)29-3/h4-6,8,13H,7H2,1-3H3,(H-,20,21,25,26)/p+1
InChIKeyHXCYSXLTBVYDIJ-UHFFFAOYSA-O
XLogP-0.04
TPSA126.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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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Related Compounds

N,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848
N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 135607142
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide
CID 135579888
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide
CID 4163229
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]octanamide
CID 135717310
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]undecanamide
CID 135684513
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 137122722
N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
CID 5028132
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 135607037
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 135615224

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide?
The IUPAC name of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide (CID 137269381) is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide?
The canonical SMILES for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide is COc1cc(/C=N\NC(=O)C[N+]2=CN=C3C2C(=O)N(C)C(=O)N3C)cc(Br)c1O.
What is the InChIKey of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide?
The InChIKey is HXCYSXLTBVYDIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17BrN6O5/c1-22-15-13(16(27)23(2)17(22)28)24(8-19-15)7-12(25)21-20-6-9-4-10(18)14(26)11(5-9)29-3/h4-6,8,13H,7H2,1-3H3,(H-,20,21,25,26)/p+1.
What are the key properties of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide?
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide has a molecular weight of 466.27 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetamide is sourced from PubChem (CID 137269381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).