7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione

C18H22N4O3 — CID 42853124

IUPAC7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
SMILESCOCCn1cnc2c1c(=O)n(CC(C)C)c(=O)n2-c1ccccc1
InChIInChI=1S/C18H22N4O3/c1-13(2)11-21-17(23)15-16(19-12-20(15)9-10-25-3)22(18(21)24)14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3
InChIKeyRKTHHHSVLYYBSQ-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.65
Rot. Bonds6

About 7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione

7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione (PubChem CID 42853124) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
PubChem CID42853124
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
SMILESCOCCn1cnc2c1c(=O)n(CC(C)C)c(=O)n2-c1ccccc1
InChIInChI=1S/C18H22N4O3/c1-13(2)11-21-17(23)15-16(19-12-20(15)9-10-25-3)22(18(21)24)14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3
InChIKeyRKTHHHSVLYYBSQ-UHFFFAOYSA-N
XLogP1.65
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-chlorophenyl)-1-(2-methylpropyl)-7-(2-phenoxyethyl)purine-2,6-dione
CID 42863312
7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
CID 46047394
3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione
CID 46062228
3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047704
7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione
CID 46047390
3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione
CID 46061674
1-ethyl-3-(3-methylphenyl)-7-(2-phenoxyethyl)purine-2,6-dione
CID 46062312
7-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 42862730
7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 46163703
3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047304
7-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione
CID 46047516
7-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)-1-(2-methylpropyl)purine-2,6-dione
CID 46047518

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione?
The IUPAC name of 7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione (CID 42853124) is 7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione.
What is the SMILES notation for 7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione?
The canonical SMILES for 7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione is COCCn1cnc2c1c(=O)n(CC(C)C)c(=O)n2-c1ccccc1.
What is the InChIKey of 7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione?
The InChIKey is RKTHHHSVLYYBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13(2)11-21-17(23)15-16(19-12-20(15)9-10-25-3)22(18(21)24)14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3.
What are the key properties of 7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione?
7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione has a molecular weight of 342.40 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-1-(2-methylpropyl)-3-phenylpurine-2,6-dione is sourced from PubChem (CID 42853124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).