7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione

C12H19N5O2 — CID 82465806

IUPAC7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione
SMILESCCn1c(=O)n(C)c(=O)c2c1nc(C)n2CCCN
InChIInChI=1S/C12H19N5O2/c1-4-16-10-9(11(18)15(3)12(16)19)17(7-5-6-13)8(2)14-10/h4-7,13H2,1-3H3
InChIKeyCKTRZNDCBBUVAJ-UHFFFAOYSA-N
MW265.32 g/mol
LogP-0.43
Rot. Bonds4

About 7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione

7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione (PubChem CID 82465806) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione
PubChem CID82465806
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione
SMILESCCn1c(=O)n(C)c(=O)c2c1nc(C)n2CCCN
InChIInChI=1S/C12H19N5O2/c1-4-16-10-9(11(18)15(3)12(16)19)17(7-5-6-13)8(2)14-10/h4-7,13H2,1-3H3
InChIKeyCKTRZNDCBBUVAJ-UHFFFAOYSA-N
XLogP-0.43
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 ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione
CID 82465968
3-ethyl-1,7,8-trimethylpurine-2,6-dione
CID 59939546
7-ethyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine
CID 20562628
1-(3-aminopropyl)-3,7-diethyl-8-propan-2-ylpurine-2,6-dione
CID 82466554
1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione
CID 82466657
7-(2-aminoethyl)-3-ethyl-1-methyl-8-(2-methylpropyl)purine-2,6-dione
CID 82465846
1-(1-aminopropan-2-yl)-7-ethyl-3,8-dimethylpurine-2,6-dione
CID 82466471
7-(2-aminoethyl)-3-ethyl-1-methyl-8-(trifluoromethyl)purine-2,6-dione
CID 82465845
7-(3-aminopropyl)-8-cyclopropyl-1-methyl-3-propylpurine-2,6-dione
CID 82465892
7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride
CID 20562670
1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione
CID 82466472
1-(3-aminopropyl)-7,8-dimethyl-3-(2-methylpropyl)purine-2,6-dione
CID 82466407

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione?
The IUPAC name of 7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione (CID 82465806) is 7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione?
The canonical SMILES for 7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione is CCn1c(=O)n(C)c(=O)c2c1nc(C)n2CCCN.
What is the InChIKey of 7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione?
The InChIKey is CKTRZNDCBBUVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-4-16-10-9(11(18)15(3)12(16)19)17(7-5-6-13)8(2)14-10/h4-7,13H2,1-3H3.
What are the key properties of 7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione?
7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione has a molecular weight of 265.32 g/mol, XLogP of -0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione is sourced from PubChem (CID 82465806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).