8,8-di(propan-2-yl)-3H-purine-2,6-dione

C11H16N4O2 — CID 151167257

IUPAC8,8-di(propan-2-yl)-3H-purine-2,6-dione
SMILESCC(C)C1(C(C)C)N=c2[nH]c(=O)[nH]c(=O)c2=N1
InChIInChI=1S/C11H16N4O2/c1-5(2)11(6(3)4)14-7-8(15-11)12-10(17)13-9(7)16/h5-6H,1-4H3,(H2,12,13,15,16,17)
InChIKeyNBNGIIOKULMSIH-UHFFFAOYSA-N
MW236.27 g/mol
LogP-0.68
Rot. Bonds2

About 8,8-di(propan-2-yl)-3H-purine-2,6-dione

8,8-di(propan-2-yl)-3H-purine-2,6-dione (PubChem CID 151167257) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 8,8-di(propan-2-yl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name8,8-di(propan-2-yl)-3H-purine-2,6-dione
PubChem CID151167257
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name8,8-di(propan-2-yl)-3H-purine-2,6-dione
SMILESCC(C)C1(C(C)C)N=c2[nH]c(=O)[nH]c(=O)c2=N1
InChIInChI=1S/C11H16N4O2/c1-5(2)11(6(3)4)14-7-8(15-11)12-10(17)13-9(7)16/h5-6H,1-4H3,(H2,12,13,15,16,17)
InChIKeyNBNGIIOKULMSIH-UHFFFAOYSA-N
XLogP-0.68
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione
CID 54240471
8,8-dipropyl-3H-purine-2,6-dione
CID 149750842
8,8-diethyl-3H-purine-2,6-dione
CID 150069526
8,8-dimethyl-3H-purine-2,6-dione
CID 150276234
8,8-bis(2-methylpropyl)-3H-purine-2,6-dione
CID 151583212
8,8-dibutyl-3H-purine-2,6-dione
CID 151980833
8,8-dimethyl-1-sulfanyl-3H-purine-2,6-dione
CID 177701041
1,3,8-Trimethyl-8-propan-2-ylpurine-2,6-dione
CID 24156896
8-(3-Methylbutyl)purine-2,6-dione
CID 24890138

Frequently Asked Questions

What is the IUPAC name of 8,8-di(propan-2-yl)-3H-purine-2,6-dione?
The IUPAC name of 8,8-di(propan-2-yl)-3H-purine-2,6-dione (CID 151167257) is 8,8-di(propan-2-yl)-3H-purine-2,6-dione.
What is the SMILES notation for 8,8-di(propan-2-yl)-3H-purine-2,6-dione?
The canonical SMILES for 8,8-di(propan-2-yl)-3H-purine-2,6-dione is CC(C)C1(C(C)C)N=c2[nH]c(=O)[nH]c(=O)c2=N1.
What is the InChIKey of 8,8-di(propan-2-yl)-3H-purine-2,6-dione?
The InChIKey is NBNGIIOKULMSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-5(2)11(6(3)4)14-7-8(15-11)12-10(17)13-9(7)16/h5-6H,1-4H3,(H2,12,13,15,16,17).
What are the key properties of 8,8-di(propan-2-yl)-3H-purine-2,6-dione?
8,8-di(propan-2-yl)-3H-purine-2,6-dione has a molecular weight of 236.27 g/mol, XLogP of -0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-di(propan-2-yl)-3H-purine-2,6-dione is sourced from PubChem (CID 151167257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).