8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione

C13H10Cl2N4O2 — CID 115925610

IUPAC8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(-c3cc(Cl)ccc3Cl)nc21
InChIInChI=1S/C13H10Cl2N4O2/c1-2-19-11-9(12(20)18-13(19)21)16-10(17-11)7-5-6(14)3-4-8(7)15/h3-5H,2H2,1H3,(H,16,17)(H,18,20,21)
InChIKeyVANSJKGBAVEICN-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.41
Rot. Bonds2

About 8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione

8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione (PubChem CID 115925610) has the molecular formula C13H10Cl2N4O2 and a molecular weight of 325.16 g/mol. Its IUPAC name is 8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione
PubChem CID115925610
Molecular FormulaC13H10Cl2N4O2
Molecular Weight325.16 g/mol
Exact Mass324.02
IUPAC Name8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(-c3cc(Cl)ccc3Cl)nc21
InChIInChI=1S/C13H10Cl2N4O2/c1-2-19-11-9(12(20)18-13(19)21)16-10(17-11)7-5-6(14)3-4-8(7)15/h3-5H,2H2,1H3,(H,16,17)(H,18,20,21)
InChIKeyVANSJKGBAVEICN-UHFFFAOYSA-N
XLogP2.41
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione (CID 115925610) is 8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2[nH]c(-c3cc(Cl)ccc3Cl)nc21.
What is the InChIKey of 8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione?
The InChIKey is VANSJKGBAVEICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4O2/c1-2-19-11-9(12(20)18-13(19)21)16-10(17-11)7-5-6(14)3-4-8(7)15/h3-5H,2H2,1H3,(H,16,17)(H,18,20,21).
What are the key properties of 8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione?
8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione has a molecular weight of 325.16 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione is sourced from PubChem (CID 115925610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).