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

C20H27N5O3 — CID 67660879

IUPAC8-benzyl-7-[1-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCCN(CCO)C(C)n1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H27N5O3/c1-5-24(11-12-26)14(2)25-16(13-15-9-7-6-8-10-15)21-18-17(25)19(27)23(4)20(28)22(18)3/h6-10,14,26H,5,11-13H2,1-4H3
InChIKeyZRUSMYBWMHUKDZ-UHFFFAOYSA-N
MW385.47 g/mol
LogP0.86
Rot. Bonds7

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

8-benzyl-7-[1-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 67660879) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 8-benzyl-7-[1-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-benzyl-7-[1-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID67660879
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name8-benzyl-7-[1-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCCN(CCO)C(C)n1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H27N5O3/c1-5-24(11-12-26)14(2)25-16(13-15-9-7-6-8-10-15)21-18-17(25)19(27)23(4)20(28)22(18)3/h6-10,14,26H,5,11-13H2,1-4H3
InChIKeyZRUSMYBWMHUKDZ-UHFFFAOYSA-N
XLogP0.86
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
CID 40789284
8-benzyl-7-[2-[ethyl(2-trimethylsilyloxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 600120
benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium
CID 6965344
7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175976
8-[[benzyl(methyl)amino]methyl]-7-[(2R)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 7137530
benzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride
CID 110175548
8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione
CID 70429632
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione
CID 3309843
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione
CID 5026553
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
CID 90403562
1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione
CID 76964579

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-7-[1-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-benzyl-7-[1-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione (CID 67660879) is 8-benzyl-7-[1-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-benzyl-7-[1-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-benzyl-7-[1-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione is CCN(CCO)C(C)n1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-benzyl-7-[1-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZRUSMYBWMHUKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-5-24(11-12-26)14(2)25-16(13-15-9-7-6-8-10-15)21-18-17(25)19(27)23(4)20(28)22(18)3/h6-10,14,26H,5,11-13H2,1-4H3.
What are the key properties of 8-benzyl-7-[1-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione?
8-benzyl-7-[1-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 385.47 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-7-[1-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 67660879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).