3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione

C23H24N4O3 — CID 167806457

IUPAC3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(Oc3ccccc3)c1)n2CC
InChIInChI=1S/C23H24N4O3/c1-3-5-14-27-21-19(22(28)25-23(27)29)26(4-2)20(24-21)16-10-9-13-18(15-16)30-17-11-7-6-8-12-17/h6-13,15H,3-5,14H2,1-2H3,(H,25,28,29)
InChIKeyXYPSKBLRDFPLLB-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.17
Rot. Bonds7

About 3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione

3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione (PubChem CID 167806457) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione
PubChem CID167806457
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(Oc3ccccc3)c1)n2CC
InChIInChI=1S/C23H24N4O3/c1-3-5-14-27-21-19(22(28)25-23(27)29)26(4-2)20(24-21)16-10-9-13-18(15-16)30-17-11-7-6-8-12-17/h6-13,15H,3-5,14H2,1-2H3,(H,25,28,29)
InChIKeyXYPSKBLRDFPLLB-UHFFFAOYSA-N
XLogP4.17
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione
CID 3879767
7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione
CID 2999237
7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione
CID 166350399
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
CID 7503927
3-butyl-7-[(2-methoxyphenyl)methyl]-8-pyridin-4-ylpurine-2,6-dione
CID 17462856
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746
3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 3428344
3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 55547298
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 46827900
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449200
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
3-butyl-8-[[(E)-2-(3-ethenyl-4-oxo-5-phenoxypyran-2-yl)ethenoxy]methyl]-7-ethylpurine-2,6-dione
CID 139517190

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione?
The IUPAC name of 3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione (CID 167806457) is 3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione?
The canonical SMILES for 3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(Oc3ccccc3)c1)n2CC.
What is the InChIKey of 3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione?
The InChIKey is XYPSKBLRDFPLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-3-5-14-27-21-19(22(28)25-23(27)29)26(4-2)20(24-21)16-10-9-13-18(15-16)30-17-11-7-6-8-12-17/h6-13,15H,3-5,14H2,1-2H3,(H,25,28,29).
What are the key properties of 3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione?
3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione has a molecular weight of 404.47 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione is sourced from PubChem (CID 167806457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).