3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile

C12H15N5O2 — CID 51058636

IUPAC3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile
SMILESCCn1c(C)nc2c1c(=O)n(CCC#N)c(=O)n2C
InChIInChI=1S/C12H15N5O2/c1-4-16-8(2)14-10-9(16)11(18)17(7-5-6-13)12(19)15(10)3/h4-5,7H2,1-3H3
InChIKeyJFGXVTMADCNZTD-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.14
Rot. Bonds3

About 3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile

3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile (PubChem CID 51058636) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile
PubChem CID51058636
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile
SMILESCCn1c(C)nc2c1c(=O)n(CCC#N)c(=O)n2C
InChIInChI=1S/C12H15N5O2/c1-4-16-8(2)14-10-9(16)11(18)17(7-5-6-13)12(19)15(10)3/h4-5,7H2,1-3H3
InChIKeyJFGXVTMADCNZTD-UHFFFAOYSA-N
XLogP0.14
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,8-dimethyl-2,6-dioxo-7-propylpurin-1-yl)acetonitrile
CID 51058625
1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione
CID 82466472
7-ethyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine
CID 20562628
7-ethyl-3,8-dimethyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione
CID 82466474
1-(1-aminopropan-2-yl)-7-ethyl-3,8-dimethylpurine-2,6-dione
CID 82466471
8-amino-1,7-diethyl-3-methylpurine-2,6-dione
CID 82464399
7-(3-aminopropyl)-3-ethyl-1,8-dimethylpurine-2,6-dione
CID 82465806
1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 82464413
1-(2-amino-2-methylpropyl)-7-ethyl-8-methyl-3-propylpurine-2,6-dione
CID 82466600
3-ethyl-1,7,8-trimethylpurine-2,6-dione
CID 59939546
1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione
CID 82466657
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976

Frequently Asked Questions

What is the IUPAC name of 3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile?
The IUPAC name of 3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile (CID 51058636) is 3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile.
What is the SMILES notation for 3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile?
The canonical SMILES for 3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile is CCn1c(C)nc2c1c(=O)n(CCC#N)c(=O)n2C.
What is the InChIKey of 3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile?
The InChIKey is JFGXVTMADCNZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-4-16-8(2)14-10-9(16)11(18)17(7-5-6-13)12(19)15(10)3/h4-5,7H2,1-3H3.
What are the key properties of 3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile?
3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile has a molecular weight of 261.28 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-ethyl-3,8-dimethyl-2,6-dioxopurin-1-yl)propanenitrile is sourced from PubChem (CID 51058636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).