7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride

C18H32ClN5O2 — CID 70578145

IUPAC7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride
SMILESCCCCN(CCCC)CCn1c(C)nc2c1c(=O)n(C)c(=O)n2C.Cl
InChIInChI=1S/C18H31N5O2.ClH/c1-6-8-10-22(11-9-7-2)12-13-23-14(3)19-16-15(23)17(24)21(5)18(25)20(16)4;/h6-13H2,1-5H3;1H
InChIKeyZKFOMIMLKVEGCL-UHFFFAOYSA-N
MW385.94 g/mol
LogP2.07
Rot. Bonds9

About 7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride

7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride (PubChem CID 70578145) has the molecular formula C18H32ClN5O2 and a molecular weight of 385.94 g/mol. Its IUPAC name is 7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride
PubChem CID70578145
Molecular FormulaC18H32ClN5O2
Molecular Weight385.94 g/mol
Exact Mass385.22
IUPAC Name7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride
SMILESCCCCN(CCCC)CCn1c(C)nc2c1c(=O)n(C)c(=O)n2C.Cl
InChIInChI=1S/C18H31N5O2.ClH/c1-6-8-10-22(11-9-7-2)12-13-23-14(3)19-16-15(23)17(24)21(5)18(25)20(16)4;/h6-13H2,1-5H3;1H
InChIKeyZKFOMIMLKVEGCL-UHFFFAOYSA-N
XLogP2.07
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride
CID 20562670
7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione
CID 20562635
7-butyl-1,3,8-trimethylpurine-2,6-dione;N-propylpropan-1-amine
CID 20562678
7-ethyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine
CID 20562628
7-[4-(diethylamino)butyl]-1,3,8-trimethylpurine-2,6-dione;7-[3-(diethylamino)propyl]-1,3,8-trimethylpurine-2,6-dione;7-[4-(dimethylamino)butyl]-8-ethyl-1,3-dimethylpurine-2,6-dione;7-[4-(dimethylamino)butyl]-1,3,8-trimethylpurine-2,6-dione;7-[3-(dimethylamino)propyl]-8-ethyl-1,3-dimethylpurine-2,6-dione
CID 158252431
7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione;hydrochloride
CID 70577095
7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 2967939
8-[hexyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione
CID 146403539
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
7-[2-(dimethylamino)ethyl]-8-ethyl-1,3-dimethylpurine-2,6-dione
CID 54323379
7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione
CID 82465806

Frequently Asked Questions

What is the IUPAC name of 7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride (CID 70578145) is 7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride is CCCCN(CCCC)CCn1c(C)nc2c1c(=O)n(C)c(=O)n2C.Cl.
What is the InChIKey of 7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride?
The InChIKey is ZKFOMIMLKVEGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2.ClH/c1-6-8-10-22(11-9-7-2)12-13-23-14(3)19-16-15(23)17(24)21(5)18(25)20(16)4;/h6-13H2,1-5H3;1H.
What are the key properties of 7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride?
7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride has a molecular weight of 385.94 g/mol, XLogP of 2.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 70578145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).