1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione

C12H19N5O2 — CID 82466462

IUPAC1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione
SMILESCCC(N)Cn1c(=O)c2c(ncn2CC)n(C)c1=O
InChIInChI=1S/C12H19N5O2/c1-4-8(13)6-17-11(18)9-10(15(3)12(17)19)14-7-16(9)5-2/h7-8H,4-6,13H2,1-3H3
InChIKeyMOKMXZHHFRJSPC-UHFFFAOYSA-N
MW265.32 g/mol
LogP-0.35
Rot. Bonds4

About 1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione

1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione (PubChem CID 82466462) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione
PubChem CID82466462
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione
SMILESCCC(N)Cn1c(=O)c2c(ncn2CC)n(C)c1=O
InChIInChI=1S/C12H19N5O2/c1-4-8(13)6-17-11(18)9-10(15(3)12(17)19)14-7-16(9)5-2/h7-8H,4-6,13H2,1-3H3
InChIKeyMOKMXZHHFRJSPC-UHFFFAOYSA-N
XLogP-0.35
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2-aminobutyl)-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 82465531
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
1-ethyl-3-methyl-7-propylpurine-2,6-dione;N-propan-2-ylpropan-2-amine
CID 70591246
ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 130301277
1-(3-aminopropyl)-3-butyl-7-ethylpurine-2,6-dione
CID 82466611
1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione
CID 82466610
1-(2-aminobutyl)-3-ethyl-7-methyl-8-propan-2-ylpurine-2,6-dione
CID 82466246
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione?
The IUPAC name of 1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione (CID 82466462) is 1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione?
The canonical SMILES for 1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione is CCC(N)Cn1c(=O)c2c(ncn2CC)n(C)c1=O.
What is the InChIKey of 1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione?
The InChIKey is MOKMXZHHFRJSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-4-8(13)6-17-11(18)9-10(15(3)12(17)19)14-7-16(9)5-2/h7-8H,4-6,13H2,1-3H3.
What are the key properties of 1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione?
1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione has a molecular weight of 265.32 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 82466462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).