2,4-bis(2-methylpropyl)-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione

C21H25N5O2 — CID 11717832

IUPAC2,4-bis(2-methylpropyl)-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCC(C)Cn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(CC(C)C)c1=O
InChIInChI=1S/C21H25N5O2/c1-13(2)10-25-18-17(19(27)26(21(25)28)11-14(3)4)24-12-16(22-20(24)23-18)15-8-6-5-7-9-15/h5-9,12-14H,10-11H2,1-4H3,(H,22,23)
InChIKeyZMSOKXUTNKJYQK-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.12
Rot. Bonds5

About 2,4-bis(2-methylpropyl)-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione

2,4-bis(2-methylpropyl)-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione (PubChem CID 11717832) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2,4-bis(2-methylpropyl)-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2,4-bis(2-methylpropyl)-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione
PubChem CID11717832
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name2,4-bis(2-methylpropyl)-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCC(C)Cn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(CC(C)C)c1=O
InChIInChI=1S/C21H25N5O2/c1-13(2)10-25-18-17(19(27)26(21(25)28)11-14(3)4)24-12-16(22-20(24)23-18)15-8-6-5-7-9-15/h5-9,12-14H,10-11H2,1-4H3,(H,22,23)
InChIKeyZMSOKXUTNKJYQK-UHFFFAOYSA-N
XLogP3.12
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-methylpropyl)-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2,4-bis(2-methylpropyl)-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione (CID 11717832) is 2,4-bis(2-methylpropyl)-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2,4-bis(2-methylpropyl)-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2,4-bis(2-methylpropyl)-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione is CC(C)Cn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(CC(C)C)c1=O.
What is the InChIKey of 2,4-bis(2-methylpropyl)-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione?
The InChIKey is ZMSOKXUTNKJYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-13(2)10-25-18-17(19(27)26(21(25)28)11-14(3)4)24-12-16(22-20(24)23-18)15-8-6-5-7-9-15/h5-9,12-14H,10-11H2,1-4H3,(H,22,23).
What are the key properties of 2,4-bis(2-methylpropyl)-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione?
2,4-bis(2-methylpropyl)-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione has a molecular weight of 379.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-methylpropyl)-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 11717832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).