1,3-diethyl-7-methyl-8-(2-phenylethyl)purine-2,6-dione

C18H22N4O2 — CID 122191021

IUPAC1,3-diethyl-7-methyl-8-(2-phenylethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(CCc3ccccc3)n2C)n(CC)c1=O
InChIInChI=1S/C18H22N4O2/c1-4-21-16-15(17(23)22(5-2)18(21)24)20(3)14(19-16)12-11-13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3
InChIKeyBQXKDZUNKSTFJD-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.72
Rot. Bonds5

About 1,3-diethyl-7-methyl-8-(2-phenylethyl)purine-2,6-dione

1,3-diethyl-7-methyl-8-(2-phenylethyl)purine-2,6-dione (PubChem CID 122191021) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1,3-diethyl-7-methyl-8-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-7-methyl-8-(2-phenylethyl)purine-2,6-dione
PubChem CID122191021
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1,3-diethyl-7-methyl-8-(2-phenylethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(CCc3ccccc3)n2C)n(CC)c1=O
InChIInChI=1S/C18H22N4O2/c1-4-21-16-15(17(23)22(5-2)18(21)24)20(3)14(19-16)12-11-13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3
InChIKeyBQXKDZUNKSTFJD-UHFFFAOYSA-N
XLogP1.72
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2-aminoethyl)-1,3-diethyl-7-methylpurine-2,6-dione
CID 82464444
8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione
CID 71396865
(7S)-3-ethyl-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7081578
1-(2-aminoethyl)-7-methyl-3,8-dipropylpurine-2,6-dione
CID 82466297
9-benzyl-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3843706
7-(2-aminoethyl)-1,3,8-triethylpurine-2,6-dione
CID 82466049
1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 82465054
3-ethyl-1,7,8-trimethylpurine-2,6-dione
CID 59939546
1-(2-aminoethyl)-3,7-diethyl-8-propylpurine-2,6-dione
CID 82466550
8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 6448931
8-[(E)-2-(2,3-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 135665339
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 706637

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-7-methyl-8-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 1,3-diethyl-7-methyl-8-(2-phenylethyl)purine-2,6-dione (CID 122191021) is 1,3-diethyl-7-methyl-8-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-7-methyl-8-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 1,3-diethyl-7-methyl-8-(2-phenylethyl)purine-2,6-dione is CCn1c(=O)c2c(nc(CCc3ccccc3)n2C)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-7-methyl-8-(2-phenylethyl)purine-2,6-dione?
The InChIKey is BQXKDZUNKSTFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-4-21-16-15(17(23)22(5-2)18(21)24)20(3)14(19-16)12-11-13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3.
What are the key properties of 1,3-diethyl-7-methyl-8-(2-phenylethyl)purine-2,6-dione?
1,3-diethyl-7-methyl-8-(2-phenylethyl)purine-2,6-dione has a molecular weight of 326.40 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-7-methyl-8-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 122191021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).