8,8-dibutyl-3H-purine-2,6-dione

C13H20N4O2 — CID 151980833

IUPAC8,8-dibutyl-3H-purine-2,6-dione
SMILESCCCCC1(CCCC)N=c2[nH]c(=O)[nH]c(=O)c2=N1
InChIInChI=1S/C13H20N4O2/c1-3-5-7-13(8-6-4-2)16-9-10(17-13)14-12(19)15-11(9)18/h3-8H2,1-2H3,(H2,14,15,17,18,19)
InChIKeyUCQLUIDKDICHSB-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.39
Rot. Bonds6

About 8,8-dibutyl-3H-purine-2,6-dione

8,8-dibutyl-3H-purine-2,6-dione (PubChem CID 151980833) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 8,8-dibutyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name8,8-dibutyl-3H-purine-2,6-dione
PubChem CID151980833
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name8,8-dibutyl-3H-purine-2,6-dione
SMILESCCCCC1(CCCC)N=c2[nH]c(=O)[nH]c(=O)c2=N1
InChIInChI=1S/C13H20N4O2/c1-3-5-7-13(8-6-4-2)16-9-10(17-13)14-12(19)15-11(9)18/h3-8H2,1-2H3,(H2,14,15,17,18,19)
InChIKeyUCQLUIDKDICHSB-UHFFFAOYSA-N
XLogP0.39
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-Octylimino-1,3-diazinane-2,4-dione
CID 168719775
3-Dodecylpurine-2,6,8-trione
CID 66845169
8-Nonylpurine-2,6-dione
CID 68921287
1-(7-aminooctyl)-8,8-dimethyl-3H-purine-2,6-dione
CID 141597060
8,8-dipropyl-3H-purine-2,6-dione
CID 149750842
8-methyl-8-(6-oxoheptyl)-3H-purine-2,6-dione
CID 150005641
8,8-bis(cyclopropylmethyl)-3H-purine-2,6-dione
CID 150064882
8,8-diethyl-3H-purine-2,6-dione
CID 150069526
8,8-dimethyl-3H-purine-2,6-dione
CID 150276234
8,8-di(propan-2-yl)-3H-purine-2,6-dione
CID 151167257
8,8-bis(2-methylpropyl)-3H-purine-2,6-dione
CID 151583212
1',3'-Dimethylspiro[cyclohexane-1,8'-purin-9-ium]-2',6'-dione
CID 6940495

Frequently Asked Questions

What is the IUPAC name of 8,8-dibutyl-3H-purine-2,6-dione?
The IUPAC name of 8,8-dibutyl-3H-purine-2,6-dione (CID 151980833) is 8,8-dibutyl-3H-purine-2,6-dione.
What is the SMILES notation for 8,8-dibutyl-3H-purine-2,6-dione?
The canonical SMILES for 8,8-dibutyl-3H-purine-2,6-dione is CCCCC1(CCCC)N=c2[nH]c(=O)[nH]c(=O)c2=N1.
What is the InChIKey of 8,8-dibutyl-3H-purine-2,6-dione?
The InChIKey is UCQLUIDKDICHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-3-5-7-13(8-6-4-2)16-9-10(17-13)14-12(19)15-11(9)18/h3-8H2,1-2H3,(H2,14,15,17,18,19).
What are the key properties of 8,8-dibutyl-3H-purine-2,6-dione?
8,8-dibutyl-3H-purine-2,6-dione has a molecular weight of 264.33 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dibutyl-3H-purine-2,6-dione is sourced from PubChem (CID 151980833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).