8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione

C15H17BrN6O2S — CID 4897575

IUPAC8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione
SMILESCc1cc(C)nc(SCCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C15H17BrN6O2S/c1-8-7-9(2)18-14(17-8)25-6-4-5-22-10-11(19-13(22)16)21(3)15(24)20-12(10)23/h7H,4-6H2,1-3H3,(H,20,23,24)
InChIKeyDXACGIXAFLHFBV-UHFFFAOYSA-N
MW425.31 g/mol
LogP1.78
Rot. Bonds5

About 8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione

8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione (PubChem CID 4897575) has the molecular formula C15H17BrN6O2S and a molecular weight of 425.31 g/mol. Its IUPAC name is 8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione
PubChem CID4897575
Molecular FormulaC15H17BrN6O2S
Molecular Weight425.31 g/mol
Exact Mass424.03
IUPAC Name8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione
SMILESCc1cc(C)nc(SCCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C15H17BrN6O2S/c1-8-7-9(2)18-14(17-8)25-6-4-5-22-10-11(19-13(22)16)21(3)15(24)20-12(10)23/h7H,4-6H2,1-3H3,(H,20,23,24)
InChIKeyDXACGIXAFLHFBV-UHFFFAOYSA-N
XLogP1.78
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione
CID 4899596
8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione
CID 40790306
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208
7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione
CID 3120030
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609
8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
CID 663033
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione
CID 41106130
2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate
CID 1396558
7-[(2S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 41426611

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione (CID 4897575) is 8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione is Cc1cc(C)nc(SCCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)n1.
What is the InChIKey of 8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione?
The InChIKey is DXACGIXAFLHFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN6O2S/c1-8-7-9(2)18-14(17-8)25-6-4-5-22-10-11(19-13(22)16)21(3)15(24)20-12(10)23/h7H,4-6H2,1-3H3,(H,20,23,24).
What are the key properties of 8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione?
8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione has a molecular weight of 425.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 4897575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).