3,7-dichloro-1-(2-methylbutyl)purine-2,6-dione

C10H12Cl2N4O2 — CID 170533529

IUPAC3,7-dichloro-1-(2-methylbutyl)purine-2,6-dione
SMILESCCC(C)Cn1c(=O)c2c(ncn2Cl)n(Cl)c1=O
InChIInChI=1S/C10H12Cl2N4O2/c1-3-6(2)4-14-9(17)7-8(13-5-15(7)11)16(12)10(14)18/h5-6H,3-4H2,1-2H3
InChIKeyJWNCZLFKVRNFRS-UHFFFAOYSA-N
MW291.14 g/mol
LogP1.41
Rot. Bonds3

About 3,7-dichloro-1-(2-methylbutyl)purine-2,6-dione

3,7-dichloro-1-(2-methylbutyl)purine-2,6-dione (PubChem CID 170533529) has the molecular formula C10H12Cl2N4O2 and a molecular weight of 291.14 g/mol. Its IUPAC name is 3,7-dichloro-1-(2-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name3,7-dichloro-1-(2-methylbutyl)purine-2,6-dione
PubChem CID170533529
Molecular FormulaC10H12Cl2N4O2
Molecular Weight291.14 g/mol
Exact Mass290.03
IUPAC Name3,7-dichloro-1-(2-methylbutyl)purine-2,6-dione
SMILESCCC(C)Cn1c(=O)c2c(ncn2Cl)n(Cl)c1=O
InChIInChI=1S/C10H12Cl2N4O2/c1-3-6(2)4-14-9(17)7-8(13-5-15(7)11)16(12)10(14)18/h5-6H,3-4H2,1-2H3
InChIKeyJWNCZLFKVRNFRS-UHFFFAOYSA-N
XLogP1.41
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,7-dichloro-1-(2-methylbutyl)purine-2,6-dione 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

3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
1-chloro-3-(2-methylbutyl)pyrimidine-2,4-dione
CID 170533596
3-chloro-6-hydroxy-1-(2-methylbutyl)-5-nitrosopyrimidine-2,4-dione
CID 170533491
5-iodo-1-methyl-3-[(2R)-2-methylbutyl]pyrimidine-2,4-dione
CID 99781864
1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione
CID 82466462
1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione
CID 14416834
1,8-dimethyl-3-(2-methylbutyl)-2,6-dioxopurine-7-carboxylic acid
CID 22765193
7-(2-aminobutyl)-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 82465531
acetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury
CID 16683626
5-chloro-1-(2-methylbutyl)-6-phenyl-3-pyridin-2-ylpyrazin-2-one;ethane
CID 90992915
1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
3-chloro-4-(2-methylbutyl)-1,2,4-triazole
CID 63385100

Frequently Asked Questions

What is the IUPAC name of 3,7-dichloro-1-(2-methylbutyl)purine-2,6-dione?
The IUPAC name of 3,7-dichloro-1-(2-methylbutyl)purine-2,6-dione (CID 170533529) is 3,7-dichloro-1-(2-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 3,7-dichloro-1-(2-methylbutyl)purine-2,6-dione?
The canonical SMILES for 3,7-dichloro-1-(2-methylbutyl)purine-2,6-dione is CCC(C)Cn1c(=O)c2c(ncn2Cl)n(Cl)c1=O.
What is the InChIKey of 3,7-dichloro-1-(2-methylbutyl)purine-2,6-dione?
The InChIKey is JWNCZLFKVRNFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N4O2/c1-3-6(2)4-14-9(17)7-8(13-5-15(7)11)16(12)10(14)18/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,7-dichloro-1-(2-methylbutyl)purine-2,6-dione?
3,7-dichloro-1-(2-methylbutyl)purine-2,6-dione has a molecular weight of 291.14 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dichloro-1-(2-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 170533529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).