8-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione

C26H31N5O3 — CID 3740004

IUPAC8-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCCOCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C26H31N5O3/c1-4-34-16-15-31-22(27-24-23(31)25(32)29(3)26(33)28(24)2)19-30(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-14H,4,15-19H2,1-3H3
InChIKeyJQZRFLBCVGXGAL-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.67
Rot. Bonds10

About 8-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione

8-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 3740004) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 8-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID3740004
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name8-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCCOCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C26H31N5O3/c1-4-34-16-15-31-22(27-24-23(31)25(32)29(3)26(33)28(24)2)19-30(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-14H,4,15-19H2,1-3H3
InChIKeyJQZRFLBCVGXGAL-UHFFFAOYSA-N
XLogP2.67
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.67
H-Bond Donors ≤ 50
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-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione (CID 3740004) is 8-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione is CCOCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is JQZRFLBCVGXGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-4-34-16-15-31-22(27-24-23(31)25(32)29(3)26(33)28(24)2)19-30(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-14H,4,15-19H2,1-3H3.
What are the key properties of 8-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione?
8-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 461.57 g/mol, XLogP of 2.67, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3740004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).