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

C19H21N5O2 — CID 11175566

IUPAC4-benzyl-7-ethyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCCCn1c(=O)c2c(nc3[nH]c(CC)cn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H21N5O2/c1-3-10-22-17(25)15-16(21-18-20-14(4-2)12-23(15)18)24(19(22)26)11-13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,20,21)
InChIKeyAQSASUNPGDTELP-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.16
Rot. Bonds5

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

4-benzyl-7-ethyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione (PubChem CID 11175566) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-benzyl-7-ethyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4-benzyl-7-ethyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione
PubChem CID11175566
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name4-benzyl-7-ethyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCCCn1c(=O)c2c(nc3[nH]c(CC)cn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H21N5O2/c1-3-10-22-17(25)15-16(21-18-20-14(4-2)12-23(15)18)24(19(22)26)11-13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,20,21)
InChIKeyAQSASUNPGDTELP-UHFFFAOYSA-N
XLogP2.16
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-ethyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4-benzyl-7-ethyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione (CID 11175566) is 4-benzyl-7-ethyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4-benzyl-7-ethyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4-benzyl-7-ethyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione is CCCn1c(=O)c2c(nc3[nH]c(CC)cn32)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-7-ethyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
The InChIKey is AQSASUNPGDTELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-3-10-22-17(25)15-16(21-18-20-14(4-2)12-23(15)18)24(19(22)26)11-13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,20,21).
What are the key properties of 4-benzyl-7-ethyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
4-benzyl-7-ethyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione has a molecular weight of 351.41 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-ethyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 11175566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).