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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Related Compounds

CID 16229
CID 16229
CID 19527
CID 19527
CID 102710
CID 102710
CID 1922
CID 1922
CID 1328
CID 1328
CID 68549
CID 68549
CID 73001
CID 73001
CID 128784
CID 128784
CID 978607
CID 978607
CID 6448933
CID 6448933
CID 5374479
CID 5374479
CID 3093800
CID 3093800

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).