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

C14H13BrCl2N4O2 — CID 129268972

IUPAC8-bromo-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1N=C(Br)N2C
InChIInChI=1S/C14H13BrCl2N4O2/c1-19-10-11(18-13(19)15)20(2)14(23)21(12(10)22)6-7-3-4-8(16)9(17)5-7/h3-5,10-11H,6H2,1-2H3
InChIKeyJMROEQWOLIUKME-UHFFFAOYSA-N
MW420.09 g/mol
LogP2.78
Rot. Bonds2

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

8-bromo-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 129268972) has the molecular formula C14H13BrCl2N4O2 and a molecular weight of 420.09 g/mol. Its IUPAC name is 8-bromo-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID129268972
Molecular FormulaC14H13BrCl2N4O2
Molecular Weight420.09 g/mol
Exact Mass417.96
IUPAC Name8-bromo-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1N=C(Br)N2C
InChIInChI=1S/C14H13BrCl2N4O2/c1-19-10-11(18-13(19)15)20(2)14(23)21(12(10)22)6-7-3-4-8(16)9(17)5-7/h3-5,10-11H,6H2,1-2H3
InChIKeyJMROEQWOLIUKME-UHFFFAOYSA-N
XLogP2.78
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.09
LogP ≤ 52.78
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-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-bromo-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione (CID 129268972) is 8-bromo-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-bromo-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-bromo-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione is CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1N=C(Br)N2C.
What is the InChIKey of 8-bromo-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is JMROEQWOLIUKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrCl2N4O2/c1-19-10-11(18-13(19)15)20(2)14(23)21(12(10)22)6-7-3-4-8(16)9(17)5-7/h3-5,10-11H,6H2,1-2H3.
What are the key properties of 8-bromo-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
8-bromo-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 420.09 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 129268972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).