6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C21H25N5O3 — CID 78413675

IUPAC6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=CCN1C(=O)C2C(N=C3N(c4ccccc4OCC)C(C)=C(C)N32)N(C)C1=O
InChIInChI=1S/C21H25N5O3/c1-6-12-24-19(27)17-18(23(5)21(24)28)22-20-25(13(3)14(4)26(17)20)15-10-8-9-11-16(15)29-7-2/h6,8-11,17-18H,1,7,12H2,2-5H3
InChIKeyVGXFECODCKFCNT-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.60
Rot. Bonds5

About 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78413675) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78413675
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=CCN1C(=O)C2C(N=C3N(c4ccccc4OCC)C(C)=C(C)N32)N(C)C1=O
InChIInChI=1S/C21H25N5O3/c1-6-12-24-19(27)17-18(23(5)21(24)28)22-20-25(13(3)14(4)26(17)20)15-10-8-9-11-16(15)29-7-2/h6,8-11,17-18H,1,7,12H2,2-5H3
InChIKeyVGXFECODCKFCNT-UHFFFAOYSA-N
XLogP2.60
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.60
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

6-(4-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78305219
6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283112
2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369361
2-(2-methoxyethyl)-4,7,8-trimethyl-6-(2-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78368229
6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369262
6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413587
2-(3,3-dimethyl-2-oxobutyl)-6-(2-fluorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413702
6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281328
6-(2,5-dimethoxyphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281327
10-(4-ethoxyphenyl)-1-methyl-3-prop-2-enyl-4a,6,7,8,9,11a-hexahydropurino[7,8-a][1,3]diazepine-2,4-dione
CID 78305619
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 167997006
6-(2-fluorophenyl)-4-methyl-7-phenyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78507975

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78413675) is 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is C=CCN1C(=O)C2C(N=C3N(c4ccccc4OCC)C(C)=C(C)N32)N(C)C1=O.
What is the InChIKey of 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is VGXFECODCKFCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-6-12-24-19(27)17-18(23(5)21(24)28)22-20-25(13(3)14(4)26(17)20)15-10-8-9-11-16(15)29-7-2/h6,8-11,17-18H,1,7,12H2,2-5H3.
What are the key properties of 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 395.46 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78413675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).