N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide

C14H13BrN6O4 — CID 118970269

IUPACN-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CO)n2CC(=O)Nc1cccc(Br)n1
InChIInChI=1S/C14H13BrN6O4/c1-20-12-11(13(24)19-14(20)25)21(9(6-22)18-12)5-10(23)17-8-4-2-3-7(15)16-8/h2-4,22H,5-6H2,1H3,(H,16,17,23)(H,19,24,25)
InChIKeyQETUTXMBZUMJNJ-UHFFFAOYSA-N
MW409.20 g/mol
LogP-0.29
Rot. Bonds4

About N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide

N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide (PubChem CID 118970269) has the molecular formula C14H13BrN6O4 and a molecular weight of 409.20 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide
PubChem CID118970269
Molecular FormulaC14H13BrN6O4
Molecular Weight409.20 g/mol
Exact Mass408.02
IUPAC NameN-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CO)n2CC(=O)Nc1cccc(Br)n1
InChIInChI=1S/C14H13BrN6O4/c1-20-12-11(13(24)19-14(20)25)21(9(6-22)18-12)5-10(23)17-8-4-2-3-7(15)16-8/h2-4,22H,5-6H2,1H3,(H,16,17,23)(H,19,24,25)
InChIKeyQETUTXMBZUMJNJ-UHFFFAOYSA-N
XLogP-0.29
TPSA134.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.20
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-dioxopurin-7-yl]acetamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide (CID 118970269) is N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide is Cn1c(=O)[nH]c(=O)c2c1nc(CO)n2CC(=O)Nc1cccc(Br)n1.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide?
The InChIKey is QETUTXMBZUMJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN6O4/c1-20-12-11(13(24)19-14(20)25)21(9(6-22)18-12)5-10(23)17-8-4-2-3-7(15)16-8/h2-4,22H,5-6H2,1H3,(H,16,17,23)(H,19,24,25).
What are the key properties of N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide?
N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide has a molecular weight of 409.20 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-2-[8-(hydroxymethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide is sourced from PubChem (CID 118970269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).