N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide

C17H17BrN6O5 — CID 135615224

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc(Br)c1O
InChIInChI=1S/C17H17BrN6O5/c1-22-15-13(16(27)23(2)17(22)28)19-8-24(15)7-12(25)21-20-6-9-4-10(18)14(26)11(5-9)29-3/h4-6,8,26H,7H2,1-3H3,(H,21,25)/b20-6+
InChIKeyVYXJRUPWVMMLKP-CGOBSMCZSA-N
MW465.26 g/mol
LogP0.06
Rot. Bonds5

About N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide (PubChem CID 135615224) has the molecular formula C17H17BrN6O5 and a molecular weight of 465.26 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
PubChem CID135615224
Molecular FormulaC17H17BrN6O5
Molecular Weight465.26 g/mol
Exact Mass464.04
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc(Br)c1O
InChIInChI=1S/C17H17BrN6O5/c1-22-15-13(16(27)23(2)17(22)28)19-8-24(15)7-12(25)21-20-6-9-4-10(18)14(26)11(5-9)29-3/h4-6,8,26H,7H2,1-3H3,(H,21,25)/b20-6+
InChIKeyVYXJRUPWVMMLKP-CGOBSMCZSA-N
XLogP0.06
TPSA132.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.26
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 135934039
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6253776
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 4665640
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 135614243
N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 3971940
N-(2,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 23610222
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-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 137122722
N-[(Z)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 6005882
methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate
CID 6472299
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide (CID 135615224) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide is COc1cc(/C=N/NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The InChIKey is VYXJRUPWVMMLKP-CGOBSMCZSA-N. The full InChI is InChI=1S/C17H17BrN6O5/c1-22-15-13(16(27)23(2)17(22)28)19-8-24(15)7-12(25)21-20-6-9-4-10(18)14(26)11(5-9)29-3/h4-6,8,26H,7H2,1-3H3,(H,21,25)/b20-6+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide has a molecular weight of 465.26 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide is sourced from PubChem (CID 135615224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).