8-bromo-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione

C15H16BrClN4O2 — CID 90443877

IUPAC8-bromo-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(Br)N2CCc2ccc(Cl)cc2)N(C)C1=O
InChIInChI=1S/C15H16BrClN4O2/c1-19-12-11(13(22)20(2)15(19)23)21(14(16)18-12)8-7-9-3-5-10(17)6-4-9/h3-6,11-12H,7-8H2,1-2H3
InChIKeyGNCQWSLIEDMKFL-UHFFFAOYSA-N
MW399.68 g/mol
LogP2.17
Rot. Bonds3

About 8-bromo-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione

8-bromo-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 90443877) has the molecular formula C15H16BrClN4O2 and a molecular weight of 399.68 g/mol. Its IUPAC name is 8-bromo-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID90443877
Molecular FormulaC15H16BrClN4O2
Molecular Weight399.68 g/mol
Exact Mass398.01
IUPAC Name8-bromo-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(Br)N2CCc2ccc(Cl)cc2)N(C)C1=O
InChIInChI=1S/C15H16BrClN4O2/c1-19-12-11(13(22)20(2)15(19)23)21(14(16)18-12)8-7-9-3-5-10(17)6-4-9/h3-6,11-12H,7-8H2,1-2H3
InChIKeyGNCQWSLIEDMKFL-UHFFFAOYSA-N
XLogP2.17
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.68
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-bromo-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione (CID 90443877) is 8-bromo-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-bromo-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione is CN1C(=O)C2C(N=C(Br)N2CCc2ccc(Cl)cc2)N(C)C1=O.
What is the InChIKey of 8-bromo-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is GNCQWSLIEDMKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN4O2/c1-19-12-11(13(22)20(2)15(19)23)21(14(16)18-12)8-7-9-3-5-10(17)6-4-9/h3-6,11-12H,7-8H2,1-2H3.
What are the key properties of 8-bromo-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
8-bromo-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 399.68 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 90443877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).