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

C20H23N5O3 — CID 73281328

IUPAC6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=CCN1C(=O)C2C(N=C3N(c4ccc(OCC)cc4)C(C)=CN32)N(C)C1=O
InChIInChI=1S/C20H23N5O3/c1-5-11-23-18(26)16-17(22(4)20(23)27)21-19-24(16)12-13(3)25(19)14-7-9-15(10-8-14)28-6-2/h5,7-10,12,16-17H,1,6,11H2,2-4H3
InChIKeyUGSGFQFQTFGTSC-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.21
Rot. Bonds5

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

6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73281328) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73281328
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=CCN1C(=O)C2C(N=C3N(c4ccc(OCC)cc4)C(C)=CN32)N(C)C1=O
InChIInChI=1S/C20H23N5O3/c1-5-11-23-18(26)16-17(22(4)20(23)27)21-19-24(16)12-13(3)25(19)14-7-9-15(10-8-14)28-6-2/h5,7-10,12,16-17H,1,6,11H2,2-4H3
InChIKeyUGSGFQFQTFGTSC-UHFFFAOYSA-N
XLogP2.21
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.21
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-(4-ethoxyphenyl)-4,7-dimethyl-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 156590292
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-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283249
6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284242
2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281206
6-(3-methoxyphenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 156590425
6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413587
4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369187
6-(4-fluorophenyl)-4,7-dimethyl-2-(2-oxopropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78305339
6-(3,4-dimethylphenyl)-2-(2-methoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369523
6-(2-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413675

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73281328) is 6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is C=CCN1C(=O)C2C(N=C3N(c4ccc(OCC)cc4)C(C)=CN32)N(C)C1=O.
What is the InChIKey of 6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is UGSGFQFQTFGTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-5-11-23-18(26)16-17(22(4)20(23)27)21-19-24(16)12-13(3)25(19)14-7-9-15(10-8-14)28-6-2/h5,7-10,12,16-17H,1,6,11H2,2-4H3.
What are the key properties of 6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 381.44 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73281328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).