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

C24H23N5O3 — CID 11464552

IUPAC4-benzyl-7-(4-methoxyphenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCCCn1c(=O)c2c(nc3[nH]c(-c4ccc(OC)cc4)cn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H23N5O3/c1-3-13-27-22(30)20-21(29(24(27)31)14-16-7-5-4-6-8-16)26-23-25-19(15-28(20)23)17-9-11-18(32-2)12-10-17/h4-12,15H,3,13-14H2,1-2H3,(H,25,26)
InChIKeyMOSPFLQQFAUCCI-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.27
Rot. Bonds6

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

4-benzyl-7-(4-methoxyphenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione (PubChem CID 11464552) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-benzyl-7-(4-methoxyphenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4-benzyl-7-(4-methoxyphenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione
PubChem CID11464552
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name4-benzyl-7-(4-methoxyphenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCCCn1c(=O)c2c(nc3[nH]c(-c4ccc(OC)cc4)cn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H23N5O3/c1-3-13-27-22(30)20-21(29(24(27)31)14-16-7-5-4-6-8-16)26-23-25-19(15-28(20)23)17-9-11-18(32-2)12-10-17/h4-12,15H,3,13-14H2,1-2H3,(H,25,26)
InChIKeyMOSPFLQQFAUCCI-UHFFFAOYSA-N
XLogP3.27
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-(4-methoxyphenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4-benzyl-7-(4-methoxyphenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione (CID 11464552) is 4-benzyl-7-(4-methoxyphenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4-benzyl-7-(4-methoxyphenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4-benzyl-7-(4-methoxyphenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione is CCCn1c(=O)c2c(nc3[nH]c(-c4ccc(OC)cc4)cn32)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-7-(4-methoxyphenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
The InChIKey is MOSPFLQQFAUCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-3-13-27-22(30)20-21(29(24(27)31)14-16-7-5-4-6-8-16)26-23-25-19(15-28(20)23)17-9-11-18(32-2)12-10-17/h4-12,15H,3,13-14H2,1-2H3,(H,25,26).
What are the key properties of 4-benzyl-7-(4-methoxyphenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
4-benzyl-7-(4-methoxyphenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione has a molecular weight of 429.48 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-(4-methoxyphenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 11464552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).