8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione

C16H27N5O2 — CID 3097484

IUPAC8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione
SMILESCCCCN(CCCC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CC
InChIInChI=1S/C16H27N5O2/c1-5-8-10-20(11-9-6-2)15-17-13-12(21(15)7-3)14(22)18-16(23)19(13)4/h5-11H2,1-4H3,(H,18,22,23)
InChIKeyVTPWYAKUKBELNM-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.85
Rot. Bonds8

About 8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione

8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione (PubChem CID 3097484) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione
PubChem CID3097484
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione
SMILESCCCCN(CCCC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CC
InChIInChI=1S/C16H27N5O2/c1-5-8-10-20(11-9-6-2)15-17-13-12(21(15)7-3)14(22)18-16(23)19(13)4/h5-11H2,1-4H3,(H,18,22,23)
InChIKeyVTPWYAKUKBELNM-UHFFFAOYSA-N
XLogP1.85
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(dipentylamino)-7-ethyl-3-methylpurine-2,6-dione
CID 3097485
8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione
CID 3620637
8-[(dipropylamino)methyl]-7-ethyl-3-methylpurine-2,6-dione
CID 7137080
7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione
CID 71962088
7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione
CID 3761570
7-butyl-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione
CID 663235
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 677004
8-amino-7-ethyl-3-methylpurine-2,6-dione;ethenamine;molecular hydrogen
CID 143283838
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525

Frequently Asked Questions

What is the IUPAC name of 8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione (CID 3097484) is 8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione is CCCCN(CCCC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CC.
What is the InChIKey of 8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione?
The InChIKey is VTPWYAKUKBELNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-5-8-10-20(11-9-6-2)15-17-13-12(21(15)7-3)14(22)18-16(23)19(13)4/h5-11H2,1-4H3,(H,18,22,23).
What are the key properties of 8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione?
8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione has a molecular weight of 321.43 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dibutylamino)-7-ethyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 3097484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).