8-butyl-4-methyl-1,3-dipropylpurine-2,6-dione

C16H26N4O2 — CID 67817999

IUPAC8-butyl-4-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCCC1=NC2(C)C(=N1)C(=O)N(CCC)C(=O)N2CCC
InChIInChI=1S/C16H26N4O2/c1-5-8-9-12-17-13-14(21)19(10-6-2)15(22)20(11-7-3)16(13,4)18-12/h5-11H2,1-4H3
InChIKeyISHQGNASUAQGBZ-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.83
Rot. Bonds7

About 8-butyl-4-methyl-1,3-dipropylpurine-2,6-dione

8-butyl-4-methyl-1,3-dipropylpurine-2,6-dione (PubChem CID 67817999) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 8-butyl-4-methyl-1,3-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name8-butyl-4-methyl-1,3-dipropylpurine-2,6-dione
PubChem CID67817999
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name8-butyl-4-methyl-1,3-dipropylpurine-2,6-dione
SMILESCCCCC1=NC2(C)C(=N1)C(=O)N(CCC)C(=O)N2CCC
InChIInChI=1S/C16H26N4O2/c1-5-8-9-12-17-13-14(21)19(10-6-2)15(22)20(11-7-3)16(13,4)18-12/h5-11H2,1-4H3
InChIKeyISHQGNASUAQGBZ-UHFFFAOYSA-N
XLogP2.83
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-4-methyl-1,3-dipropylpurine-2,6-dione?
The IUPAC name of 8-butyl-4-methyl-1,3-dipropylpurine-2,6-dione (CID 67817999) is 8-butyl-4-methyl-1,3-dipropylpurine-2,6-dione.
What is the SMILES notation for 8-butyl-4-methyl-1,3-dipropylpurine-2,6-dione?
The canonical SMILES for 8-butyl-4-methyl-1,3-dipropylpurine-2,6-dione is CCCCC1=NC2(C)C(=N1)C(=O)N(CCC)C(=O)N2CCC.
What is the InChIKey of 8-butyl-4-methyl-1,3-dipropylpurine-2,6-dione?
The InChIKey is ISHQGNASUAQGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-5-8-9-12-17-13-14(21)19(10-6-2)15(22)20(11-7-3)16(13,4)18-12/h5-11H2,1-4H3.
What are the key properties of 8-butyl-4-methyl-1,3-dipropylpurine-2,6-dione?
8-butyl-4-methyl-1,3-dipropylpurine-2,6-dione has a molecular weight of 306.41 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-4-methyl-1,3-dipropylpurine-2,6-dione is sourced from PubChem (CID 67817999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).