8-(ethylamino)-7-hexyl-1,3-dimethylpurine-2,6-dione

C15H25N5O2 — CID 659424

IUPAC8-(ethylamino)-7-hexyl-1,3-dimethylpurine-2,6-dione
SMILESCCCCCCn1c(NCC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H25N5O2/c1-5-7-8-9-10-20-11-12(17-14(20)16-6-2)18(3)15(22)19(4)13(11)21/h5-10H2,1-4H3,(H,16,17)
InChIKeyMPDUJQDXXINYBS-UHFFFAOYSA-N
MW307.40 g/mol
LogP1.45
Rot. Bonds7

About 8-(ethylamino)-7-hexyl-1,3-dimethylpurine-2,6-dione

8-(ethylamino)-7-hexyl-1,3-dimethylpurine-2,6-dione (PubChem CID 659424) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 8-(ethylamino)-7-hexyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(ethylamino)-7-hexyl-1,3-dimethylpurine-2,6-dione
PubChem CID659424
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name8-(ethylamino)-7-hexyl-1,3-dimethylpurine-2,6-dione
SMILESCCCCCCn1c(NCC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H25N5O2/c1-5-7-8-9-10-20-11-12(17-14(20)16-6-2)18(3)15(22)19(4)13(11)21/h5-10H2,1-4H3,(H,16,17)
InChIKeyMPDUJQDXXINYBS-UHFFFAOYSA-N
XLogP1.45
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(ethylamino)-7-hexyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(ethylamino)-7-hexyl-1,3-dimethylpurine-2,6-dione (CID 659424) is 8-(ethylamino)-7-hexyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(ethylamino)-7-hexyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(ethylamino)-7-hexyl-1,3-dimethylpurine-2,6-dione is CCCCCCn1c(NCC)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(ethylamino)-7-hexyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is MPDUJQDXXINYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-5-7-8-9-10-20-11-12(17-14(20)16-6-2)18(3)15(22)19(4)13(11)21/h5-10H2,1-4H3,(H,16,17).
What are the key properties of 8-(ethylamino)-7-hexyl-1,3-dimethylpurine-2,6-dione?
8-(ethylamino)-7-hexyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 307.40 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(ethylamino)-7-hexyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 659424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).