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

C25H29N5O3 — CID 3699796

IUPAC8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCOCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C25H29N5O3/c1-27-23-22(24(31)28(2)25(27)32)30(14-15-33-3)21(26-23)18-29(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h4-13H,14-18H2,1-3H3
InChIKeyGHYSLQZQBXIQIL-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.28
Rot. Bonds9

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

8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 3699796) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID3699796
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCOCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C25H29N5O3/c1-27-23-22(24(31)28(2)25(27)32)30(14-15-33-3)21(26-23)18-29(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h4-13H,14-18H2,1-3H3
InChIKeyGHYSLQZQBXIQIL-UHFFFAOYSA-N
XLogP2.28
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione (CID 3699796) is 8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione is COCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is GHYSLQZQBXIQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-27-23-22(24(31)28(2)25(27)32)30(14-15-33-3)21(26-23)18-29(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h4-13H,14-18H2,1-3H3.
What are the key properties of 8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 447.54 g/mol, XLogP of 2.28, 9 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-methoxyethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3699796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).