1-benzyl-3-(3-chlorophenyl)-7H-purine-2,6-dione

C18H13ClN4O2 — CID 2822859

IUPAC1-benzyl-3-(3-chlorophenyl)-7H-purine-2,6-dione
SMILESO=c1c2[nH]cnc2n(-c2cccc(Cl)c2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H13ClN4O2/c19-13-7-4-8-14(9-13)23-16-15(20-11-21-16)17(24)22(18(23)25)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,20,21)
InChIKeyXOINTZNHWHXINB-UHFFFAOYSA-N
MW352.78 g/mol
LogP2.58
Rot. Bonds3

About 1-benzyl-3-(3-chlorophenyl)-7H-purine-2,6-dione

1-benzyl-3-(3-chlorophenyl)-7H-purine-2,6-dione (PubChem CID 2822859) has the molecular formula C18H13ClN4O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is 1-benzyl-3-(3-chlorophenyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3-(3-chlorophenyl)-7H-purine-2,6-dione
PubChem CID2822859
Molecular FormulaC18H13ClN4O2
Molecular Weight352.78 g/mol
Exact Mass352.07
IUPAC Name1-benzyl-3-(3-chlorophenyl)-7H-purine-2,6-dione
SMILESO=c1c2[nH]cnc2n(-c2cccc(Cl)c2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H13ClN4O2/c19-13-7-4-8-14(9-13)23-16-15(20-11-21-16)17(24)22(18(23)25)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,20,21)
InChIKeyXOINTZNHWHXINB-UHFFFAOYSA-N
XLogP2.58
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-chlorophenyl)-7H-purine-2,6-dione?
The IUPAC name of 1-benzyl-3-(3-chlorophenyl)-7H-purine-2,6-dione (CID 2822859) is 1-benzyl-3-(3-chlorophenyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1-benzyl-3-(3-chlorophenyl)-7H-purine-2,6-dione?
The canonical SMILES for 1-benzyl-3-(3-chlorophenyl)-7H-purine-2,6-dione is O=c1c2[nH]cnc2n(-c2cccc(Cl)c2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(3-chlorophenyl)-7H-purine-2,6-dione?
The InChIKey is XOINTZNHWHXINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2/c19-13-7-4-8-14(9-13)23-16-15(20-11-21-16)17(24)22(18(23)25)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,20,21).
What are the key properties of 1-benzyl-3-(3-chlorophenyl)-7H-purine-2,6-dione?
1-benzyl-3-(3-chlorophenyl)-7H-purine-2,6-dione has a molecular weight of 352.78 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-chlorophenyl)-7H-purine-2,6-dione is sourced from PubChem (CID 2822859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).