N-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide

C13H11BrN6O2 — CID 135482506

IUPACN-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide
SMILESNc1nc2c(ncn2-c2cccc(NC(=O)CBr)c2)c(=O)[nH]1
InChIInChI=1S/C13H11BrN6O2/c14-5-9(21)17-7-2-1-3-8(4-7)20-6-16-10-11(20)18-13(15)19-12(10)22/h1-4,6H,5H2,(H,17,21)(H3,15,18,19,22)
InChIKeyHYNAZBIWOGXDOH-UHFFFAOYSA-N
MW363.18 g/mol
LogP1.02
Rot. Bonds3

About N-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide

N-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide (PubChem CID 135482506) has the molecular formula C13H11BrN6O2 and a molecular weight of 363.18 g/mol. Its IUPAC name is N-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide.

Molecular Properties

Compound NameN-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide
PubChem CID135482506
Molecular FormulaC13H11BrN6O2
Molecular Weight363.18 g/mol
Exact Mass362.01
IUPAC NameN-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide
SMILESNc1nc2c(ncn2-c2cccc(NC(=O)CBr)c2)c(=O)[nH]1
InChIInChI=1S/C13H11BrN6O2/c14-5-9(21)17-7-2-1-3-8(4-7)20-6-16-10-11(20)18-13(15)19-12(10)22/h1-4,6H,5H2,(H,17,21)(H3,15,18,19,22)
InChIKeyHYNAZBIWOGXDOH-UHFFFAOYSA-N
XLogP1.02
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride
CID 135539668
3-[[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]sulfamoyl]benzenesulfonyl fluoride
CID 135491173
2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one
CID 135491182
2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one
CID 135958418
4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid
CID 135515441
2-bromo-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 63681198
N-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide
CID 118421069
N-[3-(2-amino-4,7-dioxo-6-phenyl-3H-pteridin-8-yl)phenyl]prop-2-enamide
CID 175882507
CID 136701926
CID 136701926
2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 135461607
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide?
The IUPAC name of N-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide (CID 135482506) is N-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide.
What is the SMILES notation for N-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide?
The canonical SMILES for N-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide is Nc1nc2c(ncn2-c2cccc(NC(=O)CBr)c2)c(=O)[nH]1.
What is the InChIKey of N-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide?
The InChIKey is HYNAZBIWOGXDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN6O2/c14-5-9(21)17-7-2-1-3-8(4-7)20-6-16-10-11(20)18-13(15)19-12(10)22/h1-4,6H,5H2,(H,17,21)(H3,15,18,19,22).
What are the key properties of N-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide?
N-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide has a molecular weight of 363.18 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide is sourced from PubChem (CID 135482506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).