8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione

C12H9ClN4O2 — CID 114402436

IUPAC8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(-c3cccc(CCl)c3)nc2[nH]1
InChIInChI=1S/C12H9ClN4O2/c13-5-6-2-1-3-7(4-6)9-14-8-10(15-9)16-12(19)17-11(8)18/h1-4H,5H2,(H3,14,15,16,17,18,19)
InChIKeyDTPIDCHMJDWODG-UHFFFAOYSA-N
MW276.68 g/mol
LogP1.35
Rot. Bonds2

About 8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione

8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione (PubChem CID 114402436) has the molecular formula C12H9ClN4O2 and a molecular weight of 276.68 g/mol. Its IUPAC name is 8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione
PubChem CID114402436
Molecular FormulaC12H9ClN4O2
Molecular Weight276.68 g/mol
Exact Mass276.04
IUPAC Name8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(-c3cccc(CCl)c3)nc2[nH]1
InChIInChI=1S/C12H9ClN4O2/c13-5-6-2-1-3-7(4-6)9-14-8-10(15-9)16-12(19)17-11(8)18/h1-4H,5H2,(H3,14,15,16,17,18,19)
InChIKeyDTPIDCHMJDWODG-UHFFFAOYSA-N
XLogP1.35
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-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

8-(3,5-dichlorophenyl)-3,7-dihydropurine-2,6-dione
CID 115600453
8-(2,6-dichlorophenyl)-3,7-dihydropurine-2,6-dione
CID 114402874
8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 113229238
8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione
CID 115701685
8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402176
8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione
CID 115600427
8-(3-methylphenyl)-2-sulfanylidene-3,7-dihydropurin-6-one
CID 155704867
8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione
CID 91126174
8-benzyl-3,7-dihydropurine-2,6-dione
CID 18435695
8-(2,3-dihydro-1-benzofuran-5-yl)-3,7-dihydropurine-2,6-dione
CID 115600454
8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402276
8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione
CID 114402262

Frequently Asked Questions

What is the IUPAC name of 8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione (CID 114402436) is 8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2[nH]c(-c3cccc(CCl)c3)nc2[nH]1.
What is the InChIKey of 8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione?
The InChIKey is DTPIDCHMJDWODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O2/c13-5-6-2-1-3-7(4-6)9-14-8-10(15-9)16-12(19)17-11(8)18/h1-4H,5H2,(H3,14,15,16,17,18,19).
What are the key properties of 8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione?
8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione has a molecular weight of 276.68 g/mol, XLogP of 1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114402436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).