1-ethyl-7-methyl-3-propylpurine-2,6-dione

C11H16N4O2 — CID 10037104

IUPAC1-ethyl-7-methyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(CC)c(=O)c2c1ncn2C
InChIInChI=1S/C11H16N4O2/c1-4-6-15-9-8(13(3)7-12-9)10(16)14(5-2)11(15)17/h7H,4-6H2,1-3H3
InChIKeyICKASWYQERJTJJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.33
Rot. Bonds3

About 1-ethyl-7-methyl-3-propylpurine-2,6-dione

1-ethyl-7-methyl-3-propylpurine-2,6-dione (PubChem CID 10037104) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-ethyl-7-methyl-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-7-methyl-3-propylpurine-2,6-dione
PubChem CID10037104
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name1-ethyl-7-methyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(CC)c(=O)c2c1ncn2C
InChIInChI=1S/C11H16N4O2/c1-4-6-15-9-8(13(3)7-12-9)10(16)14(5-2)11(15)17/h7H,4-6H2,1-3H3
InChIKeyICKASWYQERJTJJ-UHFFFAOYSA-N
XLogP0.33
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-methyl-3-propylpurine-2,6-dione?
The IUPAC name of 1-ethyl-7-methyl-3-propylpurine-2,6-dione (CID 10037104) is 1-ethyl-7-methyl-3-propylpurine-2,6-dione.
What is the SMILES notation for 1-ethyl-7-methyl-3-propylpurine-2,6-dione?
The canonical SMILES for 1-ethyl-7-methyl-3-propylpurine-2,6-dione is CCCn1c(=O)n(CC)c(=O)c2c1ncn2C.
What is the InChIKey of 1-ethyl-7-methyl-3-propylpurine-2,6-dione?
The InChIKey is ICKASWYQERJTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-4-6-15-9-8(13(3)7-12-9)10(16)14(5-2)11(15)17/h7H,4-6H2,1-3H3.
What are the key properties of 1-ethyl-7-methyl-3-propylpurine-2,6-dione?
1-ethyl-7-methyl-3-propylpurine-2,6-dione has a molecular weight of 236.27 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-methyl-3-propylpurine-2,6-dione is sourced from PubChem (CID 10037104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).