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

C20H21N5O2 — CID 11394389

IUPAC4-benzyl-7-cyclopropyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCCCn1c(=O)c2c(nc3[nH]c(C4CC4)cn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H21N5O2/c1-2-10-23-18(26)16-17(22-19-21-15(12-24(16)19)14-8-9-14)25(20(23)27)11-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,21,22)
InChIKeyHQJVISVDMXOQSF-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.47
Rot. Bonds5

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

4-benzyl-7-cyclopropyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione (PubChem CID 11394389) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-benzyl-7-cyclopropyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4-benzyl-7-cyclopropyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione
PubChem CID11394389
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name4-benzyl-7-cyclopropyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCCCn1c(=O)c2c(nc3[nH]c(C4CC4)cn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H21N5O2/c1-2-10-23-18(26)16-17(22-19-21-15(12-24(16)19)14-8-9-14)25(20(23)27)11-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,21,22)
InChIKeyHQJVISVDMXOQSF-UHFFFAOYSA-N
XLogP2.47
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-cyclopropyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4-benzyl-7-cyclopropyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione (CID 11394389) is 4-benzyl-7-cyclopropyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4-benzyl-7-cyclopropyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4-benzyl-7-cyclopropyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione is CCCn1c(=O)c2c(nc3[nH]c(C4CC4)cn32)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-7-cyclopropyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
The InChIKey is HQJVISVDMXOQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-2-10-23-18(26)16-17(22-19-21-15(12-24(16)19)14-8-9-14)25(20(23)27)11-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,21,22).
What are the key properties of 4-benzyl-7-cyclopropyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
4-benzyl-7-cyclopropyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione has a molecular weight of 363.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-cyclopropyl-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 11394389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).