8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione

C13H22N6O2 — CID 82463924

IUPAC8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione
SMILESCCCCn1c(NCCN)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H22N6O2/c1-4-5-8-19-9-10(16-12(19)15-7-6-14)17(2)13(21)18(3)11(9)20/h4-8,14H2,1-3H3,(H,15,16)
InChIKeyIJNIWWSILICSBG-UHFFFAOYSA-N
MW294.36 g/mol
LogP-0.40
Rot. Bonds6

About 8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione

8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione (PubChem CID 82463924) has the molecular formula C13H22N6O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione
PubChem CID82463924
Molecular FormulaC13H22N6O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Name8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione
SMILESCCCCn1c(NCCN)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H22N6O2/c1-4-5-8-19-9-10(16-12(19)15-7-6-14)17(2)13(21)18(3)11(9)20/h4-8,14H2,1-3H3,(H,15,16)
InChIKeyIJNIWWSILICSBG-UHFFFAOYSA-N
XLogP-0.40
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-(3-aminopropylamino)-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione
CID 82463911
1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)purine-2,6-dione
CID 16802673
8-(3-aminopropyl)-7-butyl-1,3-dimethylpurine-2,6-dione
CID 82463916
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
7-(2-aminoethyl)-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 12506348
7-butyl-1,3,8-trimethylpurine-2,6-dione;N-propylpropan-1-amine
CID 20562678
8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3581877
7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride
CID 20562670
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]ethyl-dimethylazanium
CID 3620443
7-(3-aminopropyl)-1,3-dimethyl-8-propylpurine-2,6-dione
CID 82465748
7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione
CID 42476761

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione (CID 82463924) is 8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione is CCCCn1c(NCCN)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is IJNIWWSILICSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2/c1-4-5-8-19-9-10(16-12(19)15-7-6-14)17(2)13(21)18(3)11(9)20/h4-8,14H2,1-3H3,(H,15,16).
What are the key properties of 8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione?
8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 294.36 g/mol, XLogP of -0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 82463924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).