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

C18H19N5O2 — CID 11209919

IUPAC4-benzyl-7-methyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H19N5O2/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/h4-8,10H,3,9,11H2,1-2H3,(H,19,20)
InChIKeyPYBPORWWSICOQW-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.91
Rot. Bonds4

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

4-benzyl-7-methyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione (PubChem CID 11209919) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-benzyl-7-methyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4-benzyl-7-methyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione
PubChem CID11209919
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name4-benzyl-7-methyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H19N5O2/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/h4-8,10H,3,9,11H2,1-2H3,(H,19,20)
InChIKeyPYBPORWWSICOQW-UHFFFAOYSA-N
XLogP1.91
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-7-methyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-methyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4-benzyl-7-methyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione (CID 11209919) is 4-benzyl-7-methyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4-benzyl-7-methyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4-benzyl-7-methyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione is CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-7-methyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
The InChIKey is PYBPORWWSICOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/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/h4-8,10H,3,9,11H2,1-2H3,(H,19,20).
What are the key properties of 4-benzyl-7-methyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
4-benzyl-7-methyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione has a molecular weight of 337.38 g/mol, XLogP of 1.91, 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-propyl-6H-purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 11209919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).