8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione

C13H11ClN4O2 — CID 103975199

IUPAC8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione
SMILESCc1cc(-c2nc3c([nH]2)c(=O)[nH]c(=O)n3C)ccc1Cl
InChIInChI=1S/C13H11ClN4O2/c1-6-5-7(3-4-8(6)14)10-15-9-11(16-10)18(2)13(20)17-12(9)19/h3-5H,1-2H3,(H,15,16)(H,17,19,20)
InChIKeyYXZDGRDHUVFEJR-UHFFFAOYSA-N
MW290.71 g/mol
LogP1.58
Rot. Bonds1

About 8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione

8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione (PubChem CID 103975199) has the molecular formula C13H11ClN4O2 and a molecular weight of 290.71 g/mol. Its IUPAC name is 8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione
PubChem CID103975199
Molecular FormulaC13H11ClN4O2
Molecular Weight290.71 g/mol
Exact Mass290.06
IUPAC Name8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione
SMILESCc1cc(-c2nc3c([nH]2)c(=O)[nH]c(=O)n3C)ccc1Cl
InChIInChI=1S/C13H11ClN4O2/c1-6-5-7(3-4-8(6)14)10-15-9-11(16-10)18(2)13(20)17-12(9)19/h3-5H,1-2H3,(H,15,16)(H,17,19,20)
InChIKeyYXZDGRDHUVFEJR-UHFFFAOYSA-N
XLogP1.58
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3-bromo-4-chlorophenyl)-3-methyl-7H-purine-2,6-dione
CID 103917937
8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione
CID 103222502
8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione
CID 112688099
8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione
CID 107963375
8-(4-fluoro-3-methoxyphenyl)-3-methyl-7H-purine-2,6-dione
CID 115765308
8-(furan-2-yl)-3-methyl-7H-purine-2,6-dione
CID 112569089
8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione
CID 115877858
8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione
CID 91980635
3-methyl-8-(1,3,5-trimethylpyrazol-4-yl)-7H-purine-2,6-dione
CID 115925707
3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
CID 130009999
8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione
CID 115925610
8-(2-methoxy-3-pyridinyl)-3-methyl-7H-purine-2,6-dione
CID 115925725

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione (CID 103975199) is 8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione is Cc1cc(-c2nc3c([nH]2)c(=O)[nH]c(=O)n3C)ccc1Cl.
What is the InChIKey of 8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione?
The InChIKey is YXZDGRDHUVFEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2/c1-6-5-7(3-4-8(6)14)10-15-9-11(16-10)18(2)13(20)17-12(9)19/h3-5H,1-2H3,(H,15,16)(H,17,19,20).
What are the key properties of 8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione?
8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione has a molecular weight of 290.71 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 103975199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).