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

C13H20N4O2 — CID 10400587

IUPAC7-butyl-1-methyl-3-propylpurine-2,6-dione
SMILESCCCCn1cnc2c1c(=O)n(C)c(=O)n2CCC
InChIInChI=1S/C13H20N4O2/c1-4-6-8-16-9-14-11-10(16)12(18)15(3)13(19)17(11)7-5-2/h9H,4-8H2,1-3H3
InChIKeyLNKWJWFCKHPEGK-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.11
Rot. Bonds5

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

7-butyl-1-methyl-3-propylpurine-2,6-dione (PubChem CID 10400587) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 7-butyl-1-methyl-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name7-butyl-1-methyl-3-propylpurine-2,6-dione
PubChem CID10400587
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name7-butyl-1-methyl-3-propylpurine-2,6-dione
SMILESCCCCn1cnc2c1c(=O)n(C)c(=O)n2CCC
InChIInChI=1S/C13H20N4O2/c1-4-6-8-16-9-14-11-10(16)12(18)15(3)13(19)17(11)7-5-2/h9H,4-8H2,1-3H3
InChIKeyLNKWJWFCKHPEGK-UHFFFAOYSA-N
XLogP1.11
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-1-methyl-3-propylpurine-2,6-dione?
The IUPAC name of 7-butyl-1-methyl-3-propylpurine-2,6-dione (CID 10400587) is 7-butyl-1-methyl-3-propylpurine-2,6-dione.
What is the SMILES notation for 7-butyl-1-methyl-3-propylpurine-2,6-dione?
The canonical SMILES for 7-butyl-1-methyl-3-propylpurine-2,6-dione is CCCCn1cnc2c1c(=O)n(C)c(=O)n2CCC.
What is the InChIKey of 7-butyl-1-methyl-3-propylpurine-2,6-dione?
The InChIKey is LNKWJWFCKHPEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-4-6-8-16-9-14-11-10(16)12(18)15(3)13(19)17(11)7-5-2/h9H,4-8H2,1-3H3.
What are the key properties of 7-butyl-1-methyl-3-propylpurine-2,6-dione?
7-butyl-1-methyl-3-propylpurine-2,6-dione has a molecular weight of 264.33 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-1-methyl-3-propylpurine-2,6-dione is sourced from PubChem (CID 10400587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).