8-methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione

C12H18N4O3 — CID 67731388

IUPAC8-methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCOC1=NC2(C)C(=N1)C(=O)N(C)C(=O)N2CC(C)C
InChIInChI=1S/C12H18N4O3/c1-7(2)6-16-11(18)15(4)9(17)8-12(16,3)14-10(13-8)19-5/h7H,6H2,1-5H3
InChIKeyDONRJQOUDKFVPW-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.71
Rot. Bonds2

About 8-methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione

8-methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione (PubChem CID 67731388) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 8-methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione
PubChem CID67731388
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name8-methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCOC1=NC2(C)C(=N1)C(=O)N(C)C(=O)N2CC(C)C
InChIInChI=1S/C12H18N4O3/c1-7(2)6-16-11(18)15(4)9(17)8-12(16,3)14-10(13-8)19-5/h7H,6H2,1-5H3
InChIKeyDONRJQOUDKFVPW-UHFFFAOYSA-N
XLogP0.71
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 8-methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione (CID 67731388) is 8-methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 8-methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione is COC1=NC2(C)C(=N1)C(=O)N(C)C(=O)N2CC(C)C.
What is the InChIKey of 8-methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione?
The InChIKey is DONRJQOUDKFVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-7(2)6-16-11(18)15(4)9(17)8-12(16,3)14-10(13-8)19-5/h7H,6H2,1-5H3.
What are the key properties of 8-methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione?
8-methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione has a molecular weight of 266.30 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 67731388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).