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

C17H18N4O2 — CID 46047727

IUPAC7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2CC)n(-c2ccccc2C)c1=O
InChIInChI=1S/C17H18N4O2/c1-4-10-20-16(22)14-15(18-11-19(14)5-2)21(17(20)23)13-9-7-6-8-12(13)3/h4,6-9,11H,1,5,10H2,2-3H3
InChIKeyWMBDJQBVNMGCHE-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.86
Rot. Bonds4

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

7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione (PubChem CID 46047727) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
PubChem CID46047727
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2CC)n(-c2ccccc2C)c1=O
InChIInChI=1S/C17H18N4O2/c1-4-10-20-16(22)14-15(18-11-19(14)5-2)21(17(20)23)13-9-7-6-8-12(13)3/h4,6-9,11H,1,5,10H2,2-3H3
InChIKeyWMBDJQBVNMGCHE-UHFFFAOYSA-N
XLogP1.86
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.86
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-3-(2-methylphenyl)-7-prop-2-enylpurine-2,6-dione
CID 46060788
3-(2-methylphenyl)-7-propan-2-yl-1-prop-2-enylpurine-2,6-dione
CID 46047741
1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 83289313
7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 83289316
7-ethyl-3-(4-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047459
3-(2,4-difluorophenyl)-7-ethyl-1-prop-2-enylpurine-2,6-dione
CID 83282655
1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 42853207
3-(4-methylphenyl)-7-[(2-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047463
3-(2-chlorophenyl)-7-[(3-methylphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047120
7-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 42863251
1-(2-methoxyethyl)-3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061226
1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047752

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione (CID 46047727) is 7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(ncn2CC)n(-c2ccccc2C)c1=O.
What is the InChIKey of 7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione?
The InChIKey is WMBDJQBVNMGCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-4-10-20-16(22)14-15(18-11-19(14)5-2)21(17(20)23)13-9-7-6-8-12(13)3/h4,6-9,11H,1,5,10H2,2-3H3.
What are the key properties of 7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione?
7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione has a molecular weight of 310.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 46047727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).