6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C20H23N5O2 — CID 91901187

IUPAC6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCCCn1c(-c2ccccc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C20H23N5O2/c1-3-4-5-9-12-24-15(14-10-7-6-8-11-14)13-25-16-17(21-19(24)25)23(2)20(27)22-18(16)26/h6-8,10-11,13H,3-5,9,12H2,1-2H3,(H,22,26,27)
InChIKeyRBORKQOCQKNBBW-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.92
Rot. Bonds6

About 6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 91901187) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID91901187
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCCCn1c(-c2ccccc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C20H23N5O2/c1-3-4-5-9-12-24-15(14-10-7-6-8-11-14)13-25-16-17(21-19(24)25)23(2)20(27)22-18(16)26/h6-8,10-11,13H,3-5,9,12H2,1-2H3,(H,22,26,27)
InChIKeyRBORKQOCQKNBBW-UHFFFAOYSA-N
XLogP2.92
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of 6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 91901187) is 6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is CCCCCCn1c(-c2ccccc2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12.
What is the InChIKey of 6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is RBORKQOCQKNBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-3-4-5-9-12-24-15(14-10-7-6-8-11-14)13-25-16-17(21-19(24)25)23(2)20(27)22-18(16)26/h6-8,10-11,13H,3-5,9,12H2,1-2H3,(H,22,26,27).
What are the key properties of 6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 365.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 91901187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).