2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione

C21H17N5O2 — CID 11545203

IUPAC2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3[nH]c(-c4ccc(-c5ccccc5)cc4)cn32)n(C)c1=O
InChIInChI=1S/C21H17N5O2/c1-24-18-17(19(27)25(2)21(24)28)26-12-16(22-20(26)23-18)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,23)
InChIKeyXONVKVYUOZRJFP-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.55
Rot. Bonds2

About 2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione

2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione (PubChem CID 11545203) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione
PubChem CID11545203
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3[nH]c(-c4ccc(-c5ccccc5)cc4)cn32)n(C)c1=O
InChIInChI=1S/C21H17N5O2/c1-24-18-17(19(27)25(2)21(24)28)26-12-16(22-20(26)23-18)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,23)
InChIKeyXONVKVYUOZRJFP-UHFFFAOYSA-N
XLogP2.55
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione (CID 11545203) is 2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3[nH]c(-c4ccc(-c5ccccc5)cc4)cn32)n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione?
The InChIKey is XONVKVYUOZRJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-24-18-17(19(27)25(2)21(24)28)26-12-16(22-20(26)23-18)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,23).
What are the key properties of 2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione?
2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione has a molecular weight of 371.40 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 11545203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).