7-butyl-1,3,8-trimethylpurine-2,6-dione;N-propylpropan-1-amine

C18H33N5O2 — CID 20562678

IUPAC7-butyl-1,3,8-trimethylpurine-2,6-dione;N-propylpropan-1-amine
SMILESCCCCn1c(C)nc2c1c(=O)n(C)c(=O)n2C.CCCNCCC
InChIInChI=1S/C12H18N4O2.C6H15N/c1-5-6-7-16-8(2)13-10-9(16)11(17)15(4)12(18)14(10)3;1-3-5-7-6-4-2/h5-7H2,1-4H3;7H,3-6H2,1-2H3
InChIKeyVJMSTIJQAHABAS-UHFFFAOYSA-N
MW351.50 g/mol
LogP1.94
Rot. Bonds7

About 7-butyl-1,3,8-trimethylpurine-2,6-dione;N-propylpropan-1-amine

7-butyl-1,3,8-trimethylpurine-2,6-dione;N-propylpropan-1-amine (PubChem CID 20562678) has the molecular formula C18H33N5O2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 7-butyl-1,3,8-trimethylpurine-2,6-dione;N-propylpropan-1-amine.

Molecular Properties

Compound Name7-butyl-1,3,8-trimethylpurine-2,6-dione;N-propylpropan-1-amine
PubChem CID20562678
Molecular FormulaC18H33N5O2
Molecular Weight351.50 g/mol
Exact Mass351.26
IUPAC Name7-butyl-1,3,8-trimethylpurine-2,6-dione;N-propylpropan-1-amine
SMILESCCCCn1c(C)nc2c1c(=O)n(C)c(=O)n2C.CCCNCCC
InChIInChI=1S/C12H18N4O2.C6H15N/c1-5-6-7-16-8(2)13-10-9(16)11(17)15(4)12(18)14(10)3;1-3-5-7-6-4-2/h5-7H2,1-4H3;7H,3-6H2,1-2H3
InChIKeyVJMSTIJQAHABAS-UHFFFAOYSA-N
XLogP1.94
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride
CID 20562670
7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride
CID 70578145
7-ethyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine
CID 20562628
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
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
7-[2-[di(propan-2-yl)amino]ethyl]-1,3,8-trimethylpurine-2,6-dione
CID 20562635
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
ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3178512
1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)purine-2,6-dione
CID 16802673

Frequently Asked Questions

What is the IUPAC name of 7-butyl-1,3,8-trimethylpurine-2,6-dione;N-propylpropan-1-amine?
The IUPAC name of 7-butyl-1,3,8-trimethylpurine-2,6-dione;N-propylpropan-1-amine (CID 20562678) is 7-butyl-1,3,8-trimethylpurine-2,6-dione;N-propylpropan-1-amine.
What is the SMILES notation for 7-butyl-1,3,8-trimethylpurine-2,6-dione;N-propylpropan-1-amine?
The canonical SMILES for 7-butyl-1,3,8-trimethylpurine-2,6-dione;N-propylpropan-1-amine is CCCCn1c(C)nc2c1c(=O)n(C)c(=O)n2C.CCCNCCC.
What is the InChIKey of 7-butyl-1,3,8-trimethylpurine-2,6-dione;N-propylpropan-1-amine?
The InChIKey is VJMSTIJQAHABAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2.C6H15N/c1-5-6-7-16-8(2)13-10-9(16)11(17)15(4)12(18)14(10)3;1-3-5-7-6-4-2/h5-7H2,1-4H3;7H,3-6H2,1-2H3.
What are the key properties of 7-butyl-1,3,8-trimethylpurine-2,6-dione;N-propylpropan-1-amine?
7-butyl-1,3,8-trimethylpurine-2,6-dione;N-propylpropan-1-amine has a molecular weight of 351.50 g/mol, XLogP of 1.94, 7 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-propylpropan-1-amine is sourced from PubChem (CID 20562678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).