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

C20H27N5O3 — CID 3156038

IUPAC8-[[benzyl(methyl)amino]methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCCOCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H27N5O3/c1-5-28-12-11-25-16(14-22(2)13-15-9-7-6-8-10-15)21-18-17(25)19(26)24(4)20(27)23(18)3/h6-10H,5,11-14H2,1-4H3
InChIKeyPJMHHGPHAOJTNL-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.10
Rot. Bonds8

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

8-[[benzyl(methyl)amino]methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 3156038) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 8-[[benzyl(methyl)amino]methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[benzyl(methyl)amino]methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID3156038
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name8-[[benzyl(methyl)amino]methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCCOCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H27N5O3/c1-5-28-12-11-25-16(14-22(2)13-15-9-7-6-8-10-15)21-18-17(25)19(26)24(4)20(27)23(18)3/h6-10H,5,11-14H2,1-4H3
InChIKeyPJMHHGPHAOJTNL-UHFFFAOYSA-N
XLogP1.10
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.10
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-[[benzyl(methyl)amino]methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[[benzyl(methyl)amino]methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione (CID 3156038) is 8-[[benzyl(methyl)amino]methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[benzyl(methyl)amino]methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[[benzyl(methyl)amino]methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione is CCOCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[[benzyl(methyl)amino]methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is PJMHHGPHAOJTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-5-28-12-11-25-16(14-22(2)13-15-9-7-6-8-10-15)21-18-17(25)19(26)24(4)20(27)23(18)3/h6-10H,5,11-14H2,1-4H3.
What are the key properties of 8-[[benzyl(methyl)amino]methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione?
8-[[benzyl(methyl)amino]methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 385.47 g/mol, XLogP of 1.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[benzyl(methyl)amino]methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3156038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).