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

C18H31N5O2 — CID 3569028

IUPAC8-(diethylaminomethyl)-1-hexyl-3,7-dimethylpurine-2,6-dione
SMILESCCCCCCn1c(=O)c2c(nc(CN(CC)CC)n2C)n(C)c1=O
InChIInChI=1S/C18H31N5O2/c1-6-9-10-11-12-23-17(24)15-16(21(5)18(23)25)19-14(20(15)4)13-22(7-2)8-3/h6-13H2,1-5H3
InChIKeyCDQLMFMERLPJLC-UHFFFAOYSA-N
MW349.48 g/mol
LogP1.86
Rot. Bonds9

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

8-(diethylaminomethyl)-1-hexyl-3,7-dimethylpurine-2,6-dione (PubChem CID 3569028) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 8-(diethylaminomethyl)-1-hexyl-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(diethylaminomethyl)-1-hexyl-3,7-dimethylpurine-2,6-dione
PubChem CID3569028
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name8-(diethylaminomethyl)-1-hexyl-3,7-dimethylpurine-2,6-dione
SMILESCCCCCCn1c(=O)c2c(nc(CN(CC)CC)n2C)n(C)c1=O
InChIInChI=1S/C18H31N5O2/c1-6-9-10-11-12-23-17(24)15-16(21(5)18(23)25)19-14(20(15)4)13-22(7-2)8-3/h6-13H2,1-5H3
InChIKeyCDQLMFMERLPJLC-UHFFFAOYSA-N
XLogP1.86
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Caffeine
CID 2519
Theobromine
CID 5429
Paraxanthine
CID 4687
Pentoxifylline
CID 4740
Propentofylline
CID 4938
Etofylline
CID 1892
Denbufylline
CID 2984
Pentifylline
CID 70569
Dpcpx
CID 1329
Isbufylline
CID 65681
Lisofylline
CID 501254
Etamiphyllin
CID 28329

Frequently Asked Questions

What is the IUPAC name of 8-(diethylaminomethyl)-1-hexyl-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(diethylaminomethyl)-1-hexyl-3,7-dimethylpurine-2,6-dione (CID 3569028) is 8-(diethylaminomethyl)-1-hexyl-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(diethylaminomethyl)-1-hexyl-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(diethylaminomethyl)-1-hexyl-3,7-dimethylpurine-2,6-dione is CCCCCCn1c(=O)c2c(nc(CN(CC)CC)n2C)n(C)c1=O.
What is the InChIKey of 8-(diethylaminomethyl)-1-hexyl-3,7-dimethylpurine-2,6-dione?
The InChIKey is CDQLMFMERLPJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-6-9-10-11-12-23-17(24)15-16(21(5)18(23)25)19-14(20(15)4)13-22(7-2)8-3/h6-13H2,1-5H3.
What are the key properties of 8-(diethylaminomethyl)-1-hexyl-3,7-dimethylpurine-2,6-dione?
8-(diethylaminomethyl)-1-hexyl-3,7-dimethylpurine-2,6-dione has a molecular weight of 349.48 g/mol, XLogP of 1.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(diethylaminomethyl)-1-hexyl-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 3569028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).