8-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione

C18H23N5O4 — CID 658405

IUPAC8-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCOCCNc1nc2c(c(=O)n(Cc3ccc(OC)cc3)c(=O)n2C)n1C
InChIInChI=1S/C18H23N5O4/c1-21-14-15(20-17(21)19-9-10-26-3)22(2)18(25)23(16(14)24)11-12-5-7-13(27-4)8-6-12/h5-8H,9-11H2,1-4H3,(H,19,20)
InChIKeyBGIRAFBONCUVFU-UHFFFAOYSA-N
MW373.41 g/mol
LogP0.55
Rot. Bonds7

About 8-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione

8-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 658405) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 8-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID658405
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name8-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCOCCNc1nc2c(c(=O)n(Cc3ccc(OC)cc3)c(=O)n2C)n1C
InChIInChI=1S/C18H23N5O4/c1-21-14-15(20-17(21)19-9-10-26-3)22(2)18(25)23(16(14)24)11-12-5-7-13(27-4)8-6-12/h5-8H,9-11H2,1-4H3,(H,19,20)
InChIKeyBGIRAFBONCUVFU-UHFFFAOYSA-N
XLogP0.55
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione (CID 658405) is 8-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione is COCCNc1nc2c(c(=O)n(Cc3ccc(OC)cc3)c(=O)n2C)n1C.
What is the InChIKey of 8-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is BGIRAFBONCUVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-21-14-15(20-17(21)19-9-10-26-3)22(2)18(25)23(16(14)24)11-12-5-7-13(27-4)8-6-12/h5-8H,9-11H2,1-4H3,(H,19,20).
What are the key properties of 8-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione?
8-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 373.41 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 658405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).