7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione

C18H21N5O3 — CID 979191

IUPAC7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C18H21N5O3/c1-20-15-14(16(24)21(2)18(20)25)23(12-13-6-4-3-5-7-13)17(19-15)22-8-10-26-11-9-22/h3-7H,8-12H2,1-2H3
InChIKeyUCNPEYHYXBMSRJ-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.32
Rot. Bonds3

About 7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione

7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione (PubChem CID 979191) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
PubChem CID979191
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C18H21N5O3/c1-20-15-14(16(24)21(2)18(20)25)23(12-13-6-4-3-5-7-13)17(19-15)22-8-10-26-11-9-22/h3-7H,8-12H2,1-2H3
InChIKeyUCNPEYHYXBMSRJ-UHFFFAOYSA-N
XLogP0.32
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1307880
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
1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione
CID 30842870
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
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 5102128
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-morpholin-4-ylpurine-2,6-dione
CID 16805193
7-[(2R)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 7214251
1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione
CID 6933227
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 1124814

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The IUPAC name of 7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione (CID 979191) is 7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The InChIKey is UCNPEYHYXBMSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-20-15-14(16(24)21(2)18(20)25)23(12-13-6-4-3-5-7-13)17(19-15)22-8-10-26-11-9-22/h3-7H,8-12H2,1-2H3.
What are the key properties of 7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione has a molecular weight of 355.40 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione is sourced from PubChem (CID 979191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).