8-(2-chlorophenyl)-7-(6-chloro-3-pyridinyl)-1-methyl-3H-purine-2,6-dione;1,4-dioxane

C21H19Cl2N5O4 — CID 166513968

IUPAC8-(2-chlorophenyl)-7-(6-chloro-3-pyridinyl)-1-methyl-3H-purine-2,6-dione;1,4-dioxane
SMILESC1COCCO1.Cn1c(=O)[nH]c2nc(-c3ccccc3Cl)n(-c3ccc(Cl)nc3)c2c1=O
InChIInChI=1S/C17H11Cl2N5O2.C4H8O2/c1-23-16(25)13-14(22-17(23)26)21-15(10-4-2-3-5-11(10)18)24(13)9-6-7-12(19)20-8-9;1-2-6-4-3-5-1/h2-8H,1H3,(H,22,26);1-4H2
InChIKeyLWBUPZYCYWXFAK-UHFFFAOYSA-N
MW476.32 g/mol
LogP2.81
Rot. Bonds2

About 8-(2-chlorophenyl)-7-(6-chloro-3-pyridinyl)-1-methyl-3H-purine-2,6-dione;1,4-dioxane

8-(2-chlorophenyl)-7-(6-chloro-3-pyridinyl)-1-methyl-3H-purine-2,6-dione;1,4-dioxane (PubChem CID 166513968) has the molecular formula C21H19Cl2N5O4 and a molecular weight of 476.32 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-7-(6-chloro-3-pyridinyl)-1-methyl-3H-purine-2,6-dione;1,4-dioxane.

Molecular Properties

Compound Name8-(2-chlorophenyl)-7-(6-chloro-3-pyridinyl)-1-methyl-3H-purine-2,6-dione;1,4-dioxane
PubChem CID166513968
Molecular FormulaC21H19Cl2N5O4
Molecular Weight476.32 g/mol
Exact Mass475.08
IUPAC Name8-(2-chlorophenyl)-7-(6-chloro-3-pyridinyl)-1-methyl-3H-purine-2,6-dione;1,4-dioxane
SMILESC1COCCO1.Cn1c(=O)[nH]c2nc(-c3ccccc3Cl)n(-c3ccc(Cl)nc3)c2c1=O
InChIInChI=1S/C17H11Cl2N5O2.C4H8O2/c1-23-16(25)13-14(22-17(23)26)21-15(10-4-2-3-5-11(10)18)24(13)9-6-7-12(19)20-8-9;1-2-6-4-3-5-1/h2-8H,1H3,(H,22,26);1-4H2
InChIKeyLWBUPZYCYWXFAK-UHFFFAOYSA-N
XLogP2.81
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-7-(6-chloro-3-pyridinyl)-1-methyl-3H-purine-2,6-dione;1,4-dioxane?
The IUPAC name of 8-(2-chlorophenyl)-7-(6-chloro-3-pyridinyl)-1-methyl-3H-purine-2,6-dione;1,4-dioxane (CID 166513968) is 8-(2-chlorophenyl)-7-(6-chloro-3-pyridinyl)-1-methyl-3H-purine-2,6-dione;1,4-dioxane.
What is the SMILES notation for 8-(2-chlorophenyl)-7-(6-chloro-3-pyridinyl)-1-methyl-3H-purine-2,6-dione;1,4-dioxane?
The canonical SMILES for 8-(2-chlorophenyl)-7-(6-chloro-3-pyridinyl)-1-methyl-3H-purine-2,6-dione;1,4-dioxane is C1COCCO1.Cn1c(=O)[nH]c2nc(-c3ccccc3Cl)n(-c3ccc(Cl)nc3)c2c1=O.
What is the InChIKey of 8-(2-chlorophenyl)-7-(6-chloro-3-pyridinyl)-1-methyl-3H-purine-2,6-dione;1,4-dioxane?
The InChIKey is LWBUPZYCYWXFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N5O2.C4H8O2/c1-23-16(25)13-14(22-17(23)26)21-15(10-4-2-3-5-11(10)18)24(13)9-6-7-12(19)20-8-9;1-2-6-4-3-5-1/h2-8H,1H3,(H,22,26);1-4H2.
What are the key properties of 8-(2-chlorophenyl)-7-(6-chloro-3-pyridinyl)-1-methyl-3H-purine-2,6-dione;1,4-dioxane?
8-(2-chlorophenyl)-7-(6-chloro-3-pyridinyl)-1-methyl-3H-purine-2,6-dione;1,4-dioxane has a molecular weight of 476.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-7-(6-chloro-3-pyridinyl)-1-methyl-3H-purine-2,6-dione;1,4-dioxane is sourced from PubChem (CID 166513968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).