7-(2,2-dimethylpropyl)-1-methyl-3H-purine-2,6-dione

C11H16N4O2 — CID 3074068

IUPAC7-(2,2-dimethylpropyl)-1-methyl-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2ncn(CC(C)(C)C)c2c1=O
InChIInChI=1S/C11H16N4O2/c1-11(2,3)5-15-6-12-8-7(15)9(16)14(4)10(17)13-8/h6H,5H2,1-4H3,(H,13,17)
InChIKeyATDPBUXMNPNXPM-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.47
Rot. Bonds1

About 7-(2,2-dimethylpropyl)-1-methyl-3H-purine-2,6-dione

7-(2,2-dimethylpropyl)-1-methyl-3H-purine-2,6-dione (PubChem CID 3074068) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-1-methyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-1-methyl-3H-purine-2,6-dione
PubChem CID3074068
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name7-(2,2-dimethylpropyl)-1-methyl-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2ncn(CC(C)(C)C)c2c1=O
InChIInChI=1S/C11H16N4O2/c1-11(2,3)5-15-6-12-8-7(15)9(16)14(4)10(17)13-8/h6H,5H2,1-4H3,(H,13,17)
InChIKeyATDPBUXMNPNXPM-UHFFFAOYSA-N
XLogP0.47
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-1-methyl-3H-purine-2,6-dione?
The IUPAC name of 7-(2,2-dimethylpropyl)-1-methyl-3H-purine-2,6-dione (CID 3074068) is 7-(2,2-dimethylpropyl)-1-methyl-3H-purine-2,6-dione.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-1-methyl-3H-purine-2,6-dione?
The canonical SMILES for 7-(2,2-dimethylpropyl)-1-methyl-3H-purine-2,6-dione is Cn1c(=O)[nH]c2ncn(CC(C)(C)C)c2c1=O.
What is the InChIKey of 7-(2,2-dimethylpropyl)-1-methyl-3H-purine-2,6-dione?
The InChIKey is ATDPBUXMNPNXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-11(2,3)5-15-6-12-8-7(15)9(16)14(4)10(17)13-8/h6H,5H2,1-4H3,(H,13,17).
What are the key properties of 7-(2,2-dimethylpropyl)-1-methyl-3H-purine-2,6-dione?
7-(2,2-dimethylpropyl)-1-methyl-3H-purine-2,6-dione has a molecular weight of 236.27 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-1-methyl-3H-purine-2,6-dione is sourced from PubChem (CID 3074068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).