1,3-dimethyl-8-piperazin-4-ium-1-yl-7H-purine-2,6-dione

C11H17N6O2+ — CID 7047717

IUPAC1,3-dimethyl-8-piperazin-4-ium-1-yl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(N3CC[NH2+]CC3)nc2n(C)c1=O
InChIInChI=1S/C11H16N6O2/c1-15-8-7(9(18)16(2)11(15)19)13-10(14-8)17-5-3-12-4-6-17/h12H,3-6H2,1-2H3,(H,13,14)/p+1
InChIKeyMRKDHWMFYIEUEY-UHFFFAOYSA-O
MW265.30 g/mol
LogP-2.66
Rot. Bonds1

About 1,3-dimethyl-8-piperazin-4-ium-1-yl-7H-purine-2,6-dione

1,3-dimethyl-8-piperazin-4-ium-1-yl-7H-purine-2,6-dione (PubChem CID 7047717) has the molecular formula C11H17N6O2+ and a molecular weight of 265.30 g/mol. Its IUPAC name is 1,3-dimethyl-8-piperazin-4-ium-1-yl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-piperazin-4-ium-1-yl-7H-purine-2,6-dione
PubChem CID7047717
Molecular FormulaC11H17N6O2+
Molecular Weight265.30 g/mol
Exact Mass265.14
IUPAC Name1,3-dimethyl-8-piperazin-4-ium-1-yl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(N3CC[NH2+]CC3)nc2n(C)c1=O
InChIInChI=1S/C11H16N6O2/c1-15-8-7(9(18)16(2)11(15)19)13-10(14-8)17-5-3-12-4-6-17/h12H,3-6H2,1-2H3,(H,13,14)/p+1
InChIKeyMRKDHWMFYIEUEY-UHFFFAOYSA-O
XLogP-2.66
TPSA92.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 5-2.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(3,3-dimethylpiperazin-1-yl)-1,3-dimethyl-7H-purine-2,6-dione
CID 82992781
1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione
CID 1497428
8-[4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]piperazin-1-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 1496655
N-(3-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxamide
CID 17071857
(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)iminoazanium
CID 137270785
8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 44722449
8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 61167628
1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione
CID 5380636
1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione
CID 936621
8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 20704989
3-methyl-8-morpholin-4-yl-7H-purine-2,6-dione
CID 840608
1-methyl-8-pyrrolidin-1-yl-3,7-dihydropurine-2,6-dione
CID 167861908

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-piperazin-4-ium-1-yl-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-piperazin-4-ium-1-yl-7H-purine-2,6-dione (CID 7047717) is 1,3-dimethyl-8-piperazin-4-ium-1-yl-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-piperazin-4-ium-1-yl-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-piperazin-4-ium-1-yl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(N3CC[NH2+]CC3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-piperazin-4-ium-1-yl-7H-purine-2,6-dione?
The InChIKey is MRKDHWMFYIEUEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16N6O2/c1-15-8-7(9(18)16(2)11(15)19)13-10(14-8)17-5-3-12-4-6-17/h12H,3-6H2,1-2H3,(H,13,14)/p+1.
What are the key properties of 1,3-dimethyl-8-piperazin-4-ium-1-yl-7H-purine-2,6-dione?
1,3-dimethyl-8-piperazin-4-ium-1-yl-7H-purine-2,6-dione has a molecular weight of 265.30 g/mol, XLogP of -2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-piperazin-4-ium-1-yl-7H-purine-2,6-dione is sourced from PubChem (CID 7047717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).