8-(3,3-dimethylpiperazin-1-yl)-1,3-dimethyl-7H-purine-2,6-dione

C13H20N6O2 — CID 82992781

IUPAC8-(3,3-dimethylpiperazin-1-yl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(N3CCNC(C)(C)C3)nc2n(C)c1=O
InChIInChI=1S/C13H20N6O2/c1-13(2)7-19(6-5-14-13)11-15-8-9(16-11)17(3)12(21)18(4)10(8)20/h14H,5-7H2,1-4H3,(H,15,16)
InChIKeyDGWHXTIIKYDEEP-UHFFFAOYSA-N
MW292.34 g/mol
LogP-0.85
Rot. Bonds1

About 8-(3,3-dimethylpiperazin-1-yl)-1,3-dimethyl-7H-purine-2,6-dione

8-(3,3-dimethylpiperazin-1-yl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 82992781) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 8-(3,3-dimethylpiperazin-1-yl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3,3-dimethylpiperazin-1-yl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID82992781
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name8-(3,3-dimethylpiperazin-1-yl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(N3CCNC(C)(C)C3)nc2n(C)c1=O
InChIInChI=1S/C13H20N6O2/c1-13(2)7-19(6-5-14-13)11-15-8-9(16-11)17(3)12(21)18(4)10(8)20/h14H,5-7H2,1-4H3,(H,15,16)
InChIKeyDGWHXTIIKYDEEP-UHFFFAOYSA-N
XLogP-0.85
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3,3-dimethylpiperazin-1-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(3,3-dimethylpiperazin-1-yl)-1,3-dimethyl-7H-purine-2,6-dione (CID 82992781) is 8-(3,3-dimethylpiperazin-1-yl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3,3-dimethylpiperazin-1-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(3,3-dimethylpiperazin-1-yl)-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(N3CCNC(C)(C)C3)nc2n(C)c1=O.
What is the InChIKey of 8-(3,3-dimethylpiperazin-1-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is DGWHXTIIKYDEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-13(2)7-19(6-5-14-13)11-15-8-9(16-11)17(3)12(21)18(4)10(8)20/h14H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 8-(3,3-dimethylpiperazin-1-yl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(3,3-dimethylpiperazin-1-yl)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 292.34 g/mol, XLogP of -0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3-dimethylpiperazin-1-yl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 82992781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).