N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide

C17H17BrN6O5 — CID 118961313

IUPACN-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide
SMILESCC(=O)Cn1c(=O)c2c(nc(CO)n2CC(=O)Nc2cccc(Br)n2)n(C)c1=O
InChIInChI=1S/C17H17BrN6O5/c1-9(26)6-24-16(28)14-15(22(2)17(24)29)21-12(8-25)23(14)7-13(27)20-11-5-3-4-10(18)19-11/h3-5,25H,6-8H2,1-2H3,(H,19,20,27)
InChIKeyXWDRPOOWYVUOAC-UHFFFAOYSA-N
MW465.26 g/mol
LogP-0.23
Rot. Bonds6

About N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide

N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide (PubChem CID 118961313) has the molecular formula C17H17BrN6O5 and a molecular weight of 465.26 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide
PubChem CID118961313
Molecular FormulaC17H17BrN6O5
Molecular Weight465.26 g/mol
Exact Mass464.04
IUPAC NameN-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide
SMILESCC(=O)Cn1c(=O)c2c(nc(CO)n2CC(=O)Nc2cccc(Br)n2)n(C)c1=O
InChIInChI=1S/C17H17BrN6O5/c1-9(26)6-24-16(28)14-15(22(2)17(24)29)21-12(8-25)23(14)7-13(27)20-11-5-3-4-10(18)19-11/h3-5,25H,6-8H2,1-2H3,(H,19,20,27)
InChIKeyXWDRPOOWYVUOAC-UHFFFAOYSA-N
XLogP-0.23
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide (CID 118961313) is N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide is CC(=O)Cn1c(=O)c2c(nc(CO)n2CC(=O)Nc2cccc(Br)n2)n(C)c1=O.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide?
The InChIKey is XWDRPOOWYVUOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O5/c1-9(26)6-24-16(28)14-15(22(2)17(24)29)21-12(8-25)23(14)7-13(27)20-11-5-3-4-10(18)19-11/h3-5,25H,6-8H2,1-2H3,(H,19,20,27).
What are the key properties of N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide?
N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide has a molecular weight of 465.26 g/mol, XLogP of -0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]acetamide is sourced from PubChem (CID 118961313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).