8-(5-bromo-2-methoxyphenyl)-3-butyl-7-methylpurine-2,6-dione

C17H19BrN4O3 — CID 5176664

IUPAC8-(5-bromo-2-methoxyphenyl)-3-butyl-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Br)ccc1OC)n2C
InChIInChI=1S/C17H19BrN4O3/c1-4-5-8-22-15-13(16(23)20-17(22)24)21(2)14(19-15)11-9-10(18)6-7-12(11)25-3/h6-7,9H,4-5,8H2,1-3H3,(H,20,23,24)
InChIKeyIVBIYVKRSUBLRE-UHFFFAOYSA-N
MW407.27 g/mol
LogP2.66
Rot. Bonds5

About 8-(5-bromo-2-methoxyphenyl)-3-butyl-7-methylpurine-2,6-dione

8-(5-bromo-2-methoxyphenyl)-3-butyl-7-methylpurine-2,6-dione (PubChem CID 5176664) has the molecular formula C17H19BrN4O3 and a molecular weight of 407.27 g/mol. Its IUPAC name is 8-(5-bromo-2-methoxyphenyl)-3-butyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(5-bromo-2-methoxyphenyl)-3-butyl-7-methylpurine-2,6-dione
PubChem CID5176664
Molecular FormulaC17H19BrN4O3
Molecular Weight407.27 g/mol
Exact Mass406.06
IUPAC Name8-(5-bromo-2-methoxyphenyl)-3-butyl-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Br)ccc1OC)n2C
InChIInChI=1S/C17H19BrN4O3/c1-4-5-8-22-15-13(16(23)20-17(22)24)21(2)14(19-15)11-9-10(18)6-7-12(11)25-3/h6-7,9H,4-5,8H2,1-3H3,(H,20,23,24)
InChIKeyIVBIYVKRSUBLRE-UHFFFAOYSA-N
XLogP2.66
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(5-bromo-2-methoxyphenyl)-3-butyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-(5-bromo-2-methoxyphenyl)-3-butyl-7-methylpurine-2,6-dione (CID 5176664) is 8-(5-bromo-2-methoxyphenyl)-3-butyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-(5-bromo-2-methoxyphenyl)-3-butyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-(5-bromo-2-methoxyphenyl)-3-butyl-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Br)ccc1OC)n2C.
What is the InChIKey of 8-(5-bromo-2-methoxyphenyl)-3-butyl-7-methylpurine-2,6-dione?
The InChIKey is IVBIYVKRSUBLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O3/c1-4-5-8-22-15-13(16(23)20-17(22)24)21(2)14(19-15)11-9-10(18)6-7-12(11)25-3/h6-7,9H,4-5,8H2,1-3H3,(H,20,23,24).
What are the key properties of 8-(5-bromo-2-methoxyphenyl)-3-butyl-7-methylpurine-2,6-dione?
8-(5-bromo-2-methoxyphenyl)-3-butyl-7-methylpurine-2,6-dione has a molecular weight of 407.27 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-bromo-2-methoxyphenyl)-3-butyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 5176664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).