2-[2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethylsulfanyl]-N-phenylacetamide

C16H18BrN5O3S — CID 78335060

IUPAC2-[2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethylsulfanyl]-N-phenylacetamide
SMILESCN1C(=O)NC(=O)C2C1N=C(Br)N2CCSCC(=O)Nc1ccccc1
InChIInChI=1S/C16H18BrN5O3S/c1-21-13-12(14(24)20-16(21)25)22(15(17)19-13)7-8-26-9-11(23)18-10-5-3-2-4-6-10/h2-6,12-13H,7-9H2,1H3,(H,18,23)(H,20,24,25)
InChIKeyLXKWVNWBRJHSRQ-UHFFFAOYSA-N
MW440.32 g/mol
LogP1.30
Rot. Bonds6

About 2-[2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethylsulfanyl]-N-phenylacetamide

2-[2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethylsulfanyl]-N-phenylacetamide (PubChem CID 78335060) has the molecular formula C16H18BrN5O3S and a molecular weight of 440.32 g/mol. Its IUPAC name is 2-[2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethylsulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethylsulfanyl]-N-phenylacetamide
PubChem CID78335060
Molecular FormulaC16H18BrN5O3S
Molecular Weight440.32 g/mol
Exact Mass439.03
IUPAC Name2-[2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethylsulfanyl]-N-phenylacetamide
SMILESCN1C(=O)NC(=O)C2C1N=C(Br)N2CCSCC(=O)Nc1ccccc1
InChIInChI=1S/C16H18BrN5O3S/c1-21-13-12(14(24)20-16(21)25)22(15(17)19-13)7-8-26-9-11(23)18-10-5-3-2-4-6-10/h2-6,12-13H,7-9H2,1H3,(H,18,23)(H,20,24,25)
InChIKeyLXKWVNWBRJHSRQ-UHFFFAOYSA-N
XLogP1.30
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303723
8-(cyclohexylamino)-3-methyl-7-phenacyl-4,5-dihydropurine-2,6-dione
CID 73281636
2-[2-(azepan-1-yl)ethylsulfanyl]-N-phenylacetamide
CID 134064612
2-[[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 40571674
8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione
CID 156591350
N-phenyl-2-(2-pyridin-4-ylethylsulfanyl)acetamide
CID 100724139
7-benzyl-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78295994
2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide
CID 126713457
3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid
CID 78203642
2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1333269
N-phenyl-2-[(2S,5S)-2,4,5-trimethyl-3,6-dioxopiperazin-1-yl]acetamide
CID 165423803
N-(4-fluorophenyl)-2-(3-phenoxypropylsulfanyl)acetamide
CID 7731614

Frequently Asked Questions

What is the IUPAC name of 2-[2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethylsulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethylsulfanyl]-N-phenylacetamide (CID 78335060) is 2-[2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethylsulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethylsulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethylsulfanyl]-N-phenylacetamide is CN1C(=O)NC(=O)C2C1N=C(Br)N2CCSCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethylsulfanyl]-N-phenylacetamide?
The InChIKey is LXKWVNWBRJHSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O3S/c1-21-13-12(14(24)20-16(21)25)22(15(17)19-13)7-8-26-9-11(23)18-10-5-3-2-4-6-10/h2-6,12-13H,7-9H2,1H3,(H,18,23)(H,20,24,25).
What are the key properties of 2-[2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethylsulfanyl]-N-phenylacetamide?
2-[2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethylsulfanyl]-N-phenylacetamide has a molecular weight of 440.32 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethylsulfanyl]-N-phenylacetamide is sourced from PubChem (CID 78335060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).