4-benzyl-7-methyl-2-prop-2-enyl-6H-purino[7,8-a]imidazole-1,3-dione

C18H17N5O2 — CID 44570416

IUPAC4-benzyl-7-methyl-2-prop-2-enyl-6H-purino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H17N5O2/c1-3-9-21-16(24)14-15(20-17-19-12(2)10-22(14)17)23(18(21)25)11-13-7-5-4-6-8-13/h3-8,10H,1,9,11H2,2H3,(H,19,20)
InChIKeyZLQOFPCKCSYVKQ-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.68
Rot. Bonds4

About 4-benzyl-7-methyl-2-prop-2-enyl-6H-purino[7,8-a]imidazole-1,3-dione

4-benzyl-7-methyl-2-prop-2-enyl-6H-purino[7,8-a]imidazole-1,3-dione (PubChem CID 44570416) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 4-benzyl-7-methyl-2-prop-2-enyl-6H-purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4-benzyl-7-methyl-2-prop-2-enyl-6H-purino[7,8-a]imidazole-1,3-dione
PubChem CID44570416
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name4-benzyl-7-methyl-2-prop-2-enyl-6H-purino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H17N5O2/c1-3-9-21-16(24)14-15(20-17-19-12(2)10-22(14)17)23(18(21)25)11-13-7-5-4-6-8-13/h3-8,10H,1,9,11H2,2H3,(H,19,20)
InChIKeyZLQOFPCKCSYVKQ-UHFFFAOYSA-N
XLogP1.68
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-methyl-2-prop-2-enyl-6H-purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4-benzyl-7-methyl-2-prop-2-enyl-6H-purino[7,8-a]imidazole-1,3-dione (CID 44570416) is 4-benzyl-7-methyl-2-prop-2-enyl-6H-purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4-benzyl-7-methyl-2-prop-2-enyl-6H-purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4-benzyl-7-methyl-2-prop-2-enyl-6H-purino[7,8-a]imidazole-1,3-dione is C=CCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-7-methyl-2-prop-2-enyl-6H-purino[7,8-a]imidazole-1,3-dione?
The InChIKey is ZLQOFPCKCSYVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-3-9-21-16(24)14-15(20-17-19-12(2)10-22(14)17)23(18(21)25)11-13-7-5-4-6-8-13/h3-8,10H,1,9,11H2,2H3,(H,19,20).
What are the key properties of 4-benzyl-7-methyl-2-prop-2-enyl-6H-purino[7,8-a]imidazole-1,3-dione?
4-benzyl-7-methyl-2-prop-2-enyl-6H-purino[7,8-a]imidazole-1,3-dione has a molecular weight of 335.37 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-methyl-2-prop-2-enyl-6H-purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 44570416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).