1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione

C14H23N5O2 — CID 45496891

IUPAC1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione
SMILESCCCCCNc1nc2c(c(=O)n(CC)c(=O)n2C)n1C
InChIInChI=1S/C14H23N5O2/c1-5-7-8-9-15-13-16-11-10(17(13)3)12(20)19(6-2)14(21)18(11)4/h5-9H2,1-4H3,(H,15,16)
InChIKeyIIDKETKVRBMCSK-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.06
Rot. Bonds6

About 1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione

1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione (PubChem CID 45496891) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione
PubChem CID45496891
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione
SMILESCCCCCNc1nc2c(c(=O)n(CC)c(=O)n2C)n1C
InChIInChI=1S/C14H23N5O2/c1-5-7-8-9-15-13-16-11-10(17(13)3)12(20)19(6-2)14(21)18(11)4/h5-9H2,1-4H3,(H,15,16)
InChIKeyIIDKETKVRBMCSK-UHFFFAOYSA-N
XLogP1.06
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.06
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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Related Compounds

1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione
CID 82464460
1-[(4-fluorophenyl)methyl]-8-(hexylamino)-3,7-dimethylpurine-2,6-dione
CID 5133378
3-butyl-1-ethyl-8-hydrazinyl-7-methylpurine-2,6-dione
CID 82464779
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
CID 18593301
1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464565
8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
CID 82465055
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
CID 91901110
8-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hexyl-3,7-dimethylpurine-2,6-dione
CID 155809306
8-[2-(diethylamino)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 702626
8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione
CID 82463924
8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione
CID 71396865

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione?
The IUPAC name of 1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione (CID 45496891) is 1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione?
The canonical SMILES for 1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione is CCCCCNc1nc2c(c(=O)n(CC)c(=O)n2C)n1C.
What is the InChIKey of 1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione?
The InChIKey is IIDKETKVRBMCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-5-7-8-9-15-13-16-11-10(17(13)3)12(20)19(6-2)14(21)18(11)4/h5-9H2,1-4H3,(H,15,16).
What are the key properties of 1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione?
1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione has a molecular weight of 293.37 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione is sourced from PubChem (CID 45496891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).