8-(3,5-dibutyl-4-hydroxyphenyl)-1-methyl-3-(4-methylphenyl)-7H-purine-2,6-dione

C27H32N4O3 — CID 135847576

IUPAC8-(3,5-dibutyl-4-hydroxyphenyl)-1-methyl-3-(4-methylphenyl)-7H-purine-2,6-dione
SMILESCCCCc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3-c2ccc(C)cc2)cc(CCCC)c1O
InChIInChI=1S/C27H32N4O3/c1-5-7-9-18-15-20(16-19(23(18)32)10-8-6-2)24-28-22-25(29-24)31(27(34)30(4)26(22)33)21-13-11-17(3)12-14-21/h11-16,32H,5-10H2,1-4H3,(H,28,29)
InChIKeyXJFFQFZULIXNQF-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.78
Rot. Bonds8

About 8-(3,5-dibutyl-4-hydroxyphenyl)-1-methyl-3-(4-methylphenyl)-7H-purine-2,6-dione

8-(3,5-dibutyl-4-hydroxyphenyl)-1-methyl-3-(4-methylphenyl)-7H-purine-2,6-dione (PubChem CID 135847576) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 8-(3,5-dibutyl-4-hydroxyphenyl)-1-methyl-3-(4-methylphenyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dibutyl-4-hydroxyphenyl)-1-methyl-3-(4-methylphenyl)-7H-purine-2,6-dione
PubChem CID135847576
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name8-(3,5-dibutyl-4-hydroxyphenyl)-1-methyl-3-(4-methylphenyl)-7H-purine-2,6-dione
SMILESCCCCc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3-c2ccc(C)cc2)cc(CCCC)c1O
InChIInChI=1S/C27H32N4O3/c1-5-7-9-18-15-20(16-19(23(18)32)10-8-6-2)24-28-22-25(29-24)31(27(34)30(4)26(22)33)21-13-11-17(3)12-14-21/h11-16,32H,5-10H2,1-4H3,(H,28,29)
InChIKeyXJFFQFZULIXNQF-UHFFFAOYSA-N
XLogP4.78
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dibutyl-4-hydroxyphenyl)-1-methyl-3-(4-methylphenyl)-7H-purine-2,6-dione?
The IUPAC name of 8-(3,5-dibutyl-4-hydroxyphenyl)-1-methyl-3-(4-methylphenyl)-7H-purine-2,6-dione (CID 135847576) is 8-(3,5-dibutyl-4-hydroxyphenyl)-1-methyl-3-(4-methylphenyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3,5-dibutyl-4-hydroxyphenyl)-1-methyl-3-(4-methylphenyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-(3,5-dibutyl-4-hydroxyphenyl)-1-methyl-3-(4-methylphenyl)-7H-purine-2,6-dione is CCCCc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3-c2ccc(C)cc2)cc(CCCC)c1O.
What is the InChIKey of 8-(3,5-dibutyl-4-hydroxyphenyl)-1-methyl-3-(4-methylphenyl)-7H-purine-2,6-dione?
The InChIKey is XJFFQFZULIXNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-5-7-9-18-15-20(16-19(23(18)32)10-8-6-2)24-28-22-25(29-24)31(27(34)30(4)26(22)33)21-13-11-17(3)12-14-21/h11-16,32H,5-10H2,1-4H3,(H,28,29).
What are the key properties of 8-(3,5-dibutyl-4-hydroxyphenyl)-1-methyl-3-(4-methylphenyl)-7H-purine-2,6-dione?
8-(3,5-dibutyl-4-hydroxyphenyl)-1-methyl-3-(4-methylphenyl)-7H-purine-2,6-dione has a molecular weight of 460.58 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dibutyl-4-hydroxyphenyl)-1-methyl-3-(4-methylphenyl)-7H-purine-2,6-dione is sourced from PubChem (CID 135847576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).