8,8-bis(2-methylpropyl)-3H-purine-2,6-dione

C13H20N4O2 — CID 151583212

IUPAC8,8-bis(2-methylpropyl)-3H-purine-2,6-dione
SMILESCC(C)CC1(CC(C)C)N=c2[nH]c(=O)[nH]c(=O)c2=N1
InChIInChI=1S/C13H20N4O2/c1-7(2)5-13(6-8(3)4)16-9-10(17-13)14-12(19)15-11(9)18/h7-8H,5-6H2,1-4H3,(H2,14,15,17,18,19)
InChIKeyQGXYJXVHPKWACV-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.10
Rot. Bonds4

About 8,8-bis(2-methylpropyl)-3H-purine-2,6-dione

8,8-bis(2-methylpropyl)-3H-purine-2,6-dione (PubChem CID 151583212) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 8,8-bis(2-methylpropyl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name8,8-bis(2-methylpropyl)-3H-purine-2,6-dione
PubChem CID151583212
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name8,8-bis(2-methylpropyl)-3H-purine-2,6-dione
SMILESCC(C)CC1(CC(C)C)N=c2[nH]c(=O)[nH]c(=O)c2=N1
InChIInChI=1S/C13H20N4O2/c1-7(2)5-13(6-8(3)4)16-9-10(17-13)14-12(19)15-11(9)18/h7-8H,5-6H2,1-4H3,(H2,14,15,17,18,19)
InChIKeyQGXYJXVHPKWACV-UHFFFAOYSA-N
XLogP0.10
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.10
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-bis(cyclopropylmethyl)-3H-purine-2,6-dione
CID 150064882
8,8-diethyl-3H-purine-2,6-dione
CID 150069526
8,8-di(propan-2-yl)-3H-purine-2,6-dione
CID 151167257
8,8-dibutyl-3H-purine-2,6-dione
CID 151980833

Frequently Asked Questions

What is the IUPAC name of 8,8-bis(2-methylpropyl)-3H-purine-2,6-dione?
The IUPAC name of 8,8-bis(2-methylpropyl)-3H-purine-2,6-dione (CID 151583212) is 8,8-bis(2-methylpropyl)-3H-purine-2,6-dione.
What is the SMILES notation for 8,8-bis(2-methylpropyl)-3H-purine-2,6-dione?
The canonical SMILES for 8,8-bis(2-methylpropyl)-3H-purine-2,6-dione is CC(C)CC1(CC(C)C)N=c2[nH]c(=O)[nH]c(=O)c2=N1.
What is the InChIKey of 8,8-bis(2-methylpropyl)-3H-purine-2,6-dione?
The InChIKey is QGXYJXVHPKWACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-7(2)5-13(6-8(3)4)16-9-10(17-13)14-12(19)15-11(9)18/h7-8H,5-6H2,1-4H3,(H2,14,15,17,18,19).
What are the key properties of 8,8-bis(2-methylpropyl)-3H-purine-2,6-dione?
8,8-bis(2-methylpropyl)-3H-purine-2,6-dione has a molecular weight of 264.33 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-bis(2-methylpropyl)-3H-purine-2,6-dione is sourced from PubChem (CID 151583212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).