2,4-dimethyl-8-pentyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione

C20H23N5O2 — CID 26433791

IUPAC2,4-dimethyl-8-pentyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCCCCCc1c(-c2ccccc2)[nH]c2nc3c(c(=O)n(C)c(=O)n3C)n12
InChIInChI=1S/C20H23N5O2/c1-4-5-7-12-14-15(13-10-8-6-9-11-13)21-19-22-17-16(25(14)19)18(26)24(3)20(27)23(17)2/h6,8-11H,4-5,7,12H2,1-3H3,(H,21,22)
InChIKeyCKBZRFPUDMBBHV-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.61
Rot. Bonds5

About 2,4-dimethyl-8-pentyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione

2,4-dimethyl-8-pentyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione (PubChem CID 26433791) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 2,4-dimethyl-8-pentyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2,4-dimethyl-8-pentyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione
PubChem CID26433791
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name2,4-dimethyl-8-pentyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCCCCCc1c(-c2ccccc2)[nH]c2nc3c(c(=O)n(C)c(=O)n3C)n12
InChIInChI=1S/C20H23N5O2/c1-4-5-7-12-14-15(13-10-8-6-9-11-13)21-19-22-17-16(25(14)19)18(26)24(3)20(27)23(17)2/h6,8-11H,4-5,7,12H2,1-3H3,(H,21,22)
InChIKeyCKBZRFPUDMBBHV-UHFFFAOYSA-N
XLogP2.61
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-butyl-2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione
CID 16765140
6-butyl-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3790076
8-ethyl-2,4-dimethyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 558330
2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione
CID 11545203
(4S)-4-butyl-7,9-dimethyl-3-phenyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 26433653
13,15-dimethyl-1,3,9,11,13,15-hexazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-8,14,16-trione
CID 135513699
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
8-ethyl-6-(2-hydroxyphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16762575
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione
CID 3309843
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione
CID 5026553
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-8-pentyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2,4-dimethyl-8-pentyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione (CID 26433791) is 2,4-dimethyl-8-pentyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2,4-dimethyl-8-pentyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2,4-dimethyl-8-pentyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione is CCCCCc1c(-c2ccccc2)[nH]c2nc3c(c(=O)n(C)c(=O)n3C)n12.
What is the InChIKey of 2,4-dimethyl-8-pentyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione?
The InChIKey is CKBZRFPUDMBBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-4-5-7-12-14-15(13-10-8-6-9-11-13)21-19-22-17-16(25(14)19)18(26)24(3)20(27)23(17)2/h6,8-11H,4-5,7,12H2,1-3H3,(H,21,22).
What are the key properties of 2,4-dimethyl-8-pentyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione?
2,4-dimethyl-8-pentyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione has a molecular weight of 365.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-8-pentyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 26433791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).