1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione

C22H20N4O2 — CID 46060788

IUPAC1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1ccccc1C
InChIInChI=1S/C22H20N4O2/c1-3-13-24-15-23-20-19(24)21(27)25(14-17-10-5-4-6-11-17)22(28)26(20)18-12-8-7-9-16(18)2/h3-12,15H,1,13-14H2,2H3
InChIKeyQWTNNROSJJJRLD-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.89
Rot. Bonds5

About 1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione

1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione (PubChem CID 46060788) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione
PubChem CID46060788
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1ccccc1C
InChIInChI=1S/C22H20N4O2/c1-3-13-24-15-23-20-19(24)21(27)25(14-17-10-5-4-6-11-17)22(28)26(20)18-12-8-7-9-16(18)2/h3-12,15H,1,13-14H2,2H3
InChIKeyQWTNNROSJJJRLD-UHFFFAOYSA-N
XLogP2.89
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 83289313
7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047727
1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060792
7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 83289316
1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 42853207
3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-2,6-dione
CID 46047741
3-(2-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047120
1-benzyl-3-(4-chlorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061492
3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047463
3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione
CID 46047312
1-(2-methoxyethyl)-3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061226
3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 11235036

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione (CID 46060788) is 1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione is C=CCn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1ccccc1C.
What is the InChIKey of 1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione?
The InChIKey is QWTNNROSJJJRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-3-13-24-15-23-20-19(24)21(27)25(14-17-10-5-4-6-11-17)22(28)26(20)18-12-8-7-9-16(18)2/h3-12,15H,1,13-14H2,2H3.
What are the key properties of 1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione?
1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione has a molecular weight of 372.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 46060788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).