7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride

C14H26ClN5O2 — CID 20562670

IUPAC7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride
SMILESCCCCn1c(C)nc2c1c(=O)n(C)c(=O)n2C.CNC.Cl
InChIInChI=1S/C12H18N4O2.C2H7N.ClH/c1-5-6-7-16-8(2)13-10-9(16)11(17)15(4)12(18)14(10)3;1-3-2;/h5-7H2,1-4H3;3H,1-2H3;1H
InChIKeyDLCNRJJLPXSQFD-UHFFFAOYSA-N
MW331.85 g/mol
LogP0.80
Rot. Bonds3

About 7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride

7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride (PubChem CID 20562670) has the molecular formula C14H26ClN5O2 and a molecular weight of 331.85 g/mol. Its IUPAC name is 7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride
PubChem CID20562670
Molecular FormulaC14H26ClN5O2
Molecular Weight331.85 g/mol
Exact Mass331.18
IUPAC Name7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride
SMILESCCCCn1c(C)nc2c1c(=O)n(C)c(=O)n2C.CNC.Cl
InChIInChI=1S/C12H18N4O2.C2H7N.ClH/c1-5-6-7-16-8(2)13-10-9(16)11(17)15(4)12(18)14(10)3;1-3-2;/h5-7H2,1-4H3;3H,1-2H3;1H
InChIKeyDLCNRJJLPXSQFD-UHFFFAOYSA-N
XLogP0.80
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride
CID 70578145
8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione
CID 82463924
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione
CID 20562635
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
8-(3-aminopropyl)-7-butyl-1,3-dimethylpurine-2,6-dione
CID 82463916
7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione
CID 82465806
7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 2967939
3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione
CID 82464795
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396

Frequently Asked Questions

What is the IUPAC name of 7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride?
The IUPAC name of 7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride (CID 20562670) is 7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride.
What is the SMILES notation for 7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride?
The canonical SMILES for 7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride is CCCCn1c(C)nc2c1c(=O)n(C)c(=O)n2C.CNC.Cl.
What is the InChIKey of 7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride?
The InChIKey is DLCNRJJLPXSQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2.C2H7N.ClH/c1-5-6-7-16-8(2)13-10-9(16)11(17)15(4)12(18)14(10)3;1-3-2;/h5-7H2,1-4H3;3H,1-2H3;1H.
What are the key properties of 7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride?
7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride has a molecular weight of 331.85 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride is sourced from PubChem (CID 20562670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).