6-(4-butylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C24H23N5O2 — CID 16623802

IUPAC6-(4-butylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C24H23N5O2/c1-3-4-8-16-11-13-18(14-12-16)29-19(17-9-6-5-7-10-17)15-28-20-21(25-23(28)29)27(2)24(31)26-22(20)30/h5-7,9-15H,3-4,8H2,1-2H3,(H,26,30,31)
InChIKeyYCOIEKXDHPJPOT-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.67
Rot. Bonds5

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

6-(4-butylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16623802) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 6-(4-butylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-butylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16623802
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name6-(4-butylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C24H23N5O2/c1-3-4-8-16-11-13-18(14-12-16)29-19(17-9-6-5-7-10-17)15-28-20-21(25-23(28)29)27(2)24(31)26-22(20)30/h5-7,9-15H,3-4,8H2,1-2H3,(H,26,30,31)
InChIKeyYCOIEKXDHPJPOT-UHFFFAOYSA-N
XLogP3.67
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-butylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-butylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 16623802) is 6-(4-butylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-butylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-butylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is CCCCc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1.
What is the InChIKey of 6-(4-butylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is YCOIEKXDHPJPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-3-4-8-16-11-13-18(14-12-16)29-19(17-9-6-5-7-10-17)15-28-20-21(25-23(28)29)27(2)24(31)26-22(20)30/h5-7,9-15H,3-4,8H2,1-2H3,(H,26,30,31).
What are the key properties of 6-(4-butylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-(4-butylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 413.48 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16623802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).