1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione

C24H25N5O3 — CID 1307880

IUPAC1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N1CCOCC1)n2Cc1ccccc1
InChIInChI=1S/C24H25N5O3/c1-26-21-20(22(30)29(24(26)31)17-19-10-6-3-7-11-19)28(16-18-8-4-2-5-9-18)23(25-21)27-12-14-32-15-13-27/h2-11H,12-17H2,1H3
InChIKeyYZFTZYLLSFYPLG-UHFFFAOYSA-N
MW431.50 g/mol
LogP1.83
Rot. Bonds5

About 1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione

1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione (PubChem CID 1307880) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione
PubChem CID1307880
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N1CCOCC1)n2Cc1ccccc1
InChIInChI=1S/C24H25N5O3/c1-26-21-20(22(30)29(24(26)31)17-19-10-6-3-7-11-19)28(16-18-8-4-2-5-9-18)23(25-21)27-12-14-32-15-13-27/h2-11H,12-17H2,1H3
InChIKeyYZFTZYLLSFYPLG-UHFFFAOYSA-N
XLogP1.83
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione
CID 30842870
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-morpholin-4-ylpurine-2,6-dione
CID 16805193
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 1401959
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
7-benzyl-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 4747355
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride
CID 110175191
8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22310557
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 662349
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 5102128
9-benzyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16604795

Frequently Asked Questions

What is the IUPAC name of 1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
The IUPAC name of 1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione (CID 1307880) is 1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione.
What is the SMILES notation for 1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
The canonical SMILES for 1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione is Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N1CCOCC1)n2Cc1ccccc1.
What is the InChIKey of 1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
The InChIKey is YZFTZYLLSFYPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-26-21-20(22(30)29(24(26)31)17-19-10-6-3-7-11-19)28(16-18-8-4-2-5-9-18)23(25-21)27-12-14-32-15-13-27/h2-11H,12-17H2,1H3.
What are the key properties of 1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione has a molecular weight of 431.50 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione is sourced from PubChem (CID 1307880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).