7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione

C20H18BrN5O2S — CID 90403809

IUPAC7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3ccccn3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C20H18BrN5O2S/c1-24-17-16(18(27)25(2)20(24)28)26(11-13-6-5-7-14(21)10-13)19(23-17)29-12-15-8-3-4-9-22-15/h3-10H,11-12H2,1-2H3
InChIKeyQNBIQQHELDSXPD-UHFFFAOYSA-N
MW472.37 g/mol
LogP2.93
Rot. Bonds5

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione (PubChem CID 90403809) has the molecular formula C20H18BrN5O2S and a molecular weight of 472.37 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione
PubChem CID90403809
Molecular FormulaC20H18BrN5O2S
Molecular Weight472.37 g/mol
Exact Mass471.04
IUPAC Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3ccccn3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C20H18BrN5O2S/c1-24-17-16(18(27)25(2)20(24)28)26(11-13-6-5-7-14(21)10-13)19(23-17)29-12-15-8-3-4-9-22-15/h3-10H,11-12H2,1-2H3
InChIKeyQNBIQQHELDSXPD-UHFFFAOYSA-N
XLogP2.93
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione with MolForge

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Related Compounds

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethenyl)purine-2,6-dione
CID 123218994
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 1105416
7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
CID 90403562
ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 16739533
8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3581877
8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 986829
1-ethyl-3,7-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione
CID 650756
7-[(3-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 1016149
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione
CID 121354531
7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 92972238
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione (CID 90403809) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione is Cn1c(=O)c2c(nc(SCc3ccccn3)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione?
The InChIKey is QNBIQQHELDSXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2S/c1-24-17-16(18(27)25(2)20(24)28)26(11-13-6-5-7-14(21)10-13)19(23-17)29-12-15-8-3-4-9-22-15/h3-10H,11-12H2,1-2H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione?
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione has a molecular weight of 472.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 90403809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).