8-[2-(4-tert-butylphenoxy)ethylamino]-1,3,7-trimethylpurine-2,6-dione

C20H27N5O3 — CID 3530127

IUPAC8-[2-(4-tert-butylphenoxy)ethylamino]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCOc3ccc(C(C)(C)C)cc3)n2C)n(C)c1=O
InChIInChI=1S/C20H27N5O3/c1-20(2,3)13-7-9-14(10-8-13)28-12-11-21-18-22-16-15(23(18)4)17(26)25(6)19(27)24(16)5/h7-10H,11-12H2,1-6H3,(H,21,22)
InChIKeySUOUIEPQRFXQHR-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.76
Rot. Bonds5

About 8-[2-(4-tert-butylphenoxy)ethylamino]-1,3,7-trimethylpurine-2,6-dione

8-[2-(4-tert-butylphenoxy)ethylamino]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 3530127) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 8-[2-(4-tert-butylphenoxy)ethylamino]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(4-tert-butylphenoxy)ethylamino]-1,3,7-trimethylpurine-2,6-dione
PubChem CID3530127
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name8-[2-(4-tert-butylphenoxy)ethylamino]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCOc3ccc(C(C)(C)C)cc3)n2C)n(C)c1=O
InChIInChI=1S/C20H27N5O3/c1-20(2,3)13-7-9-14(10-8-13)28-12-11-21-18-22-16-15(23(18)4)17(26)25(6)19(27)24(16)5/h7-10H,11-12H2,1-6H3,(H,21,22)
InChIKeySUOUIEPQRFXQHR-UHFFFAOYSA-N
XLogP1.76
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-tert-butylphenoxy)ethylamino]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(4-tert-butylphenoxy)ethylamino]-1,3,7-trimethylpurine-2,6-dione (CID 3530127) is 8-[2-(4-tert-butylphenoxy)ethylamino]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(4-tert-butylphenoxy)ethylamino]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(4-tert-butylphenoxy)ethylamino]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCCOc3ccc(C(C)(C)C)cc3)n2C)n(C)c1=O.
What is the InChIKey of 8-[2-(4-tert-butylphenoxy)ethylamino]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is SUOUIEPQRFXQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-20(2,3)13-7-9-14(10-8-13)28-12-11-21-18-22-16-15(23(18)4)17(26)25(6)19(27)24(16)5/h7-10H,11-12H2,1-6H3,(H,21,22).
What are the key properties of 8-[2-(4-tert-butylphenoxy)ethylamino]-1,3,7-trimethylpurine-2,6-dione?
8-[2-(4-tert-butylphenoxy)ethylamino]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 385.47 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-tert-butylphenoxy)ethylamino]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 3530127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).