N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide

C13H11BrN6O3 — CID 118961145

IUPACN-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)Nc1cccc(Br)n1
InChIInChI=1S/C13H11BrN6O3/c1-19-11-10(12(22)18-13(19)23)20(6-15-11)5-9(21)17-8-4-2-3-7(14)16-8/h2-4,6H,5H2,1H3,(H,16,17,21)(H,18,22,23)
InChIKeyZZYHNTOOEKXRGJ-UHFFFAOYSA-N
MW379.17 g/mol
LogP0.22
Rot. Bonds3

About N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide

N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 118961145) has the molecular formula C13H11BrN6O3 and a molecular weight of 379.17 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID118961145
Molecular FormulaC13H11BrN6O3
Molecular Weight379.17 g/mol
Exact Mass378.01
IUPAC NameN-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)Nc1cccc(Br)n1
InChIInChI=1S/C13H11BrN6O3/c1-19-11-10(12(22)18-13(19)23)20(6-15-11)5-9(21)17-8-4-2-3-7(14)16-8/h2-4,6H,5H2,1H3,(H,16,17,21)(H,18,22,23)
InChIKeyZZYHNTOOEKXRGJ-UHFFFAOYSA-N
XLogP0.22
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide (CID 118961145) is N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)Nc1cccc(Br)n1.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is ZZYHNTOOEKXRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN6O3/c1-19-11-10(12(22)18-13(19)23)20(6-15-11)5-9(21)17-8-4-2-3-7(14)16-8/h2-4,6H,5H2,1H3,(H,16,17,21)(H,18,22,23).
What are the key properties of N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide?
N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 379.17 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-2-(3-methyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 118961145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).