8-chloro-1,3-dimethyl-5H-purine-2,6-dione

C7H7ClN4O2 — CID 152743123

IUPAC8-chloro-1,3-dimethyl-5H-purine-2,6-dione
SMILESCN1C(=O)C2N=C(Cl)N=C2N(C)C1=O
InChIInChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3H,1-2H3
InChIKeyBVXDHLOMIZJUJZ-UHFFFAOYSA-N
MW214.61 g/mol
LogP-0.11
Rot. Bonds

About 8-chloro-1,3-dimethyl-5H-purine-2,6-dione

8-chloro-1,3-dimethyl-5H-purine-2,6-dione (PubChem CID 152743123) has the molecular formula C7H7ClN4O2 and a molecular weight of 214.61 g/mol. Its IUPAC name is 8-chloro-1,3-dimethyl-5H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3-dimethyl-5H-purine-2,6-dione
PubChem CID152743123
Molecular FormulaC7H7ClN4O2
Molecular Weight214.61 g/mol
Exact Mass214.03
IUPAC Name8-chloro-1,3-dimethyl-5H-purine-2,6-dione
SMILESCN1C(=O)C2N=C(Cl)N=C2N(C)C1=O
InChIInChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3H,1-2H3
InChIKeyBVXDHLOMIZJUJZ-UHFFFAOYSA-N
XLogP-0.11
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.61
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 8-chloro-1,3-dimethyl-5H-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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-dimethyl-5H-purine-2,6-dione?
The IUPAC name of 8-chloro-1,3-dimethyl-5H-purine-2,6-dione (CID 152743123) is 8-chloro-1,3-dimethyl-5H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-1,3-dimethyl-5H-purine-2,6-dione?
The canonical SMILES for 8-chloro-1,3-dimethyl-5H-purine-2,6-dione is CN1C(=O)C2N=C(Cl)N=C2N(C)C1=O.
What is the InChIKey of 8-chloro-1,3-dimethyl-5H-purine-2,6-dione?
The InChIKey is BVXDHLOMIZJUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3H,1-2H3.
What are the key properties of 8-chloro-1,3-dimethyl-5H-purine-2,6-dione?
8-chloro-1,3-dimethyl-5H-purine-2,6-dione has a molecular weight of 214.61 g/mol, XLogP of -0.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethyl-5H-purine-2,6-dione is sourced from PubChem (CID 152743123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).