6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione

C22H27N5O2 — CID 7585725

IUPAC6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCCn1c(=O)c2c(nc3n(-c4cc(C)ccc4C)c(C)cn23)n(C)c1=O
InChIInChI=1S/C22H27N5O2/c1-6-7-8-11-25-20(28)18-19(24(5)22(25)29)23-21-26(18)13-16(4)27(21)17-12-14(2)9-10-15(17)3/h9-10,12-13H,6-8,11H2,1-5H3
InChIKeyBETNHCLNJUECNA-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.25
Rot. Bonds5

About 6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione

6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 7585725) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione
PubChem CID7585725
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCCn1c(=O)c2c(nc3n(-c4cc(C)ccc4C)c(C)cn23)n(C)c1=O
InChIInChI=1S/C22H27N5O2/c1-6-7-8-11-25-20(28)18-19(24(5)22(25)29)23-21-26(18)13-16(4)27(21)17-12-14(2)9-10-15(17)3/h9-10,12-13H,6-8,11H2,1-5H3
InChIKeyBETNHCLNJUECNA-UHFFFAOYSA-N
XLogP3.25
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione (CID 7585725) is 6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione is CCCCCn1c(=O)c2c(nc3n(-c4cc(C)ccc4C)c(C)cn23)n(C)c1=O.
What is the InChIKey of 6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is BETNHCLNJUECNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-6-7-8-11-25-20(28)18-19(24(5)22(25)29)23-21-26(18)13-16(4)27(21)17-12-14(2)9-10-15(17)3/h9-10,12-13H,6-8,11H2,1-5H3.
What are the key properties of 6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione?
6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 393.49 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 7585725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).