8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione

C15H17N5O2 — CID 21552

IUPAC8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cc3ccc(N)cc3)n2C)n(C)c1=O
InChIInChI=1S/C15H17N5O2/c1-18-11(8-9-4-6-10(16)7-5-9)17-13-12(18)14(21)20(3)15(22)19(13)2/h4-7H,8,16H2,1-3H3
InChIKeyOSKJFYYILYDPAQ-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.14
Rot. Bonds2

About 8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione

8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 21552) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID21552
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cc3ccc(N)cc3)n2C)n(C)c1=O
InChIInChI=1S/C15H17N5O2/c1-18-11(8-9-4-6-10(16)7-5-9)17-13-12(18)14(21)20(3)15(22)19(13)2/h4-7H,8,16H2,1-3H3
InChIKeyOSKJFYYILYDPAQ-UHFFFAOYSA-N
XLogP0.14
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione (CID 21552) is 8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Cc3ccc(N)cc3)n2C)n(C)c1=O.
What is the InChIKey of 8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is OSKJFYYILYDPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-18-11(8-9-4-6-10(16)7-5-9)17-13-12(18)14(21)20(3)15(22)19(13)2/h4-7H,8,16H2,1-3H3.
What are the key properties of 8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 299.33 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 21552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).