7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione

C17H18BrN5O3S — CID 73280985

IUPAC7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCC(CSc1nc2ccccc2o1)CN1C(Br)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H18BrN5O3S/c1-9(8-27-17-19-10-5-3-4-6-11(10)26-17)7-23-12-13(20-15(23)18)22(2)16(25)21-14(12)24/h3-6,9,12-13H,7-8H2,1-2H3,(H,21,24,25)
InChIKeyLMUCCJPEVINUOA-UHFFFAOYSA-N
MW452.33 g/mol
LogP2.50
Rot. Bonds5

About 7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione

7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 73280985) has the molecular formula C17H18BrN5O3S and a molecular weight of 452.33 g/mol. Its IUPAC name is 7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID73280985
Molecular FormulaC17H18BrN5O3S
Molecular Weight452.33 g/mol
Exact Mass451.03
IUPAC Name7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCC(CSc1nc2ccccc2o1)CN1C(Br)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H18BrN5O3S/c1-9(8-27-17-19-10-5-3-4-6-11(10)26-17)7-23-12-13(20-15(23)18)22(2)16(25)21-14(12)24/h3-6,9,12-13H,7-8H2,1-2H3,(H,21,24,25)
InChIKeyLMUCCJPEVINUOA-UHFFFAOYSA-N
XLogP2.50
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78336245
7-[(2R)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methylpurine-2,6-dione
CID 40791731
8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303723
8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 78215169
7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione
CID 78317477
7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione
CID 98378464
2-[2-(8-bromo-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)ethylsulfanyl]-N-phenylacetamide
CID 78335060
2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylethanamine
CID 55241119
3-(1,3-benzoxazol-2-ylsulfanyl)-2-chloropropanoic acid
CID 3108359
7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 74609768
7-(2-methoxyethyl)-3-methyl-8-(naphthalen-1-ylmethylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78375153
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine
CID 64650543

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione (CID 73280985) is 7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione is CC(CSc1nc2ccccc2o1)CN1C(Br)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is LMUCCJPEVINUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O3S/c1-9(8-27-17-19-10-5-3-4-6-11(10)26-17)7-23-12-13(20-15(23)18)22(2)16(25)21-14(12)24/h3-6,9,12-13H,7-8H2,1-2H3,(H,21,24,25).
What are the key properties of 7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione?
7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 452.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73280985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).