1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione

C12H18N6O2 — CID 706307

IUPAC1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2C)n(C)c1=O
InChIInChI=1S/C12H18N6O2/c1-15-8-9(16(2)12(20)17(3)10(8)19)14-11(15)18-6-4-13-5-7-18/h13H,4-7H2,1-3H3
InChIKeyCWQBJMULHKYRNB-UHFFFAOYSA-N
MW278.32 g/mol
LogP-1.62
Rot. Bonds1

About 1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione

1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 706307) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
PubChem CID706307
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2C)n(C)c1=O
InChIInChI=1S/C12H18N6O2/c1-15-8-9(16(2)12(20)17(3)10(8)19)14-11(15)18-6-4-13-5-7-18/h13H,4-7H2,1-3H3
InChIKeyCWQBJMULHKYRNB-UHFFFAOYSA-N
XLogP-1.62
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6950434
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 1084935
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
CID 142105313
8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3,7-trimethylpurine-2,6-dione
CID 941006
1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029906
methyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate
CID 22029727
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione
CID 158884106
7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 10273630
1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029882
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione
CID 10193542
7-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione
CID 82463879
2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile
CID 22029556

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione (CID 706307) is 1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCNCC3)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is CWQBJMULHKYRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-15-8-9(16(2)12(20)17(3)10(8)19)14-11(15)18-6-4-13-5-7-18/h13H,4-7H2,1-3H3.
What are the key properties of 1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione?
1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 278.32 g/mol, XLogP of -1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 706307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).