6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

C25H23N5O2 — CID 82018385

IUPAC6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(=O)c2c(nc3n(-c4ccc(CC)cc4)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C25H23N5O2/c1-4-15-28-23(31)21-22(27(3)25(28)32)26-24-29(21)16-20(18-9-7-6-8-10-18)30(24)19-13-11-17(5-2)12-14-19/h4,6-14,16H,1,5,15H2,2-3H3
InChIKeyRDHMEIOSENKWIP-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.55
Rot. Bonds5

About 6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 82018385) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
PubChem CID82018385
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(=O)c2c(nc3n(-c4ccc(CC)cc4)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C25H23N5O2/c1-4-15-28-23(31)21-22(27(3)25(28)32)26-24-29(21)16-20(18-9-7-6-8-10-18)30(24)19-13-11-17(5-2)12-14-19/h4,6-14,16H,1,5,15H2,2-3H3
InChIKeyRDHMEIOSENKWIP-UHFFFAOYSA-N
XLogP3.55
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (CID 82018385) is 6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is C=CCn1c(=O)c2c(nc3n(-c4ccc(CC)cc4)c(-c4ccccc4)cn23)n(C)c1=O.
What is the InChIKey of 6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is RDHMEIOSENKWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-4-15-28-23(31)21-22(27(3)25(28)32)26-24-29(21)16-20(18-9-7-6-8-10-18)30(24)19-13-11-17(5-2)12-14-19/h4,6-14,16H,1,5,15H2,2-3H3.
What are the key properties of 6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 425.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 82018385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).