8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione

C18H19BrN4O3S — CID 18593320

IUPAC8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(SCC(=O)c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H19BrN4O3S/c1-10(2)8-23-14-15(22(3)17(26)21-16(14)25)20-18(23)27-9-13(24)11-4-6-12(19)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,21,25,26)
InChIKeyJBWXOSPOEFMXKH-UHFFFAOYSA-N
MW451.35 g/mol
LogP2.82
Rot. Bonds6

About 8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione

8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione (PubChem CID 18593320) has the molecular formula C18H19BrN4O3S and a molecular weight of 451.35 g/mol. Its IUPAC name is 8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione
PubChem CID18593320
Molecular FormulaC18H19BrN4O3S
Molecular Weight451.35 g/mol
Exact Mass450.04
IUPAC Name8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(SCC(=O)c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H19BrN4O3S/c1-10(2)8-23-14-15(22(3)17(26)21-16(14)25)20-18(23)27-9-13(24)11-4-6-12(19)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,21,25,26)
InChIKeyJBWXOSPOEFMXKH-UHFFFAOYSA-N
XLogP2.82
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione (CID 18593320) is 8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione is CC(C)Cn1c(SCC(=O)c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The InChIKey is JBWXOSPOEFMXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O3S/c1-10(2)8-23-14-15(22(3)17(26)21-16(14)25)20-18(23)27-9-13(24)11-4-6-12(19)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,21,25,26).
What are the key properties of 8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione has a molecular weight of 451.35 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 18593320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).