8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione

C13H10BrN5O4 — CID 1108706

IUPAC8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10BrN5O4/c1-17-10-9(11(20)16-13(17)21)18(12(14)15-10)6-7-2-4-8(5-3-7)19(22)23/h2-5H,6H2,1H3,(H,16,20,21)
InChIKeyJTGMNXZGFYQMLD-UHFFFAOYSA-N
MW380.16 g/mol
LogP1.14
Rot. Bonds3

About 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione

8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione (PubChem CID 1108706) has the molecular formula C13H10BrN5O4 and a molecular weight of 380.16 g/mol. Its IUPAC name is 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
PubChem CID1108706
Molecular FormulaC13H10BrN5O4
Molecular Weight380.16 g/mol
Exact Mass378.99
IUPAC Name8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10BrN5O4/c1-17-10-9(11(20)16-13(17)21)18(12(14)15-10)6-7-2-4-8(5-3-7)19(22)23/h2-5H,6H2,1H3,(H,16,20,21)
InChIKeyJTGMNXZGFYQMLD-UHFFFAOYSA-N
XLogP1.14
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.16
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 989209
3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione
CID 1420962
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione
CID 155654778
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609
3-benzyl-7-methyl-8-nitropurine-2,6-dione
CID 10380105
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
7-[(3-bromophenyl)methyl]-3-methyl-8-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione
CID 6173814
7-[(4-bromophenyl)methyl]-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 3164302
7-[(4-chlorophenyl)methyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 654630
7-[(4-fluorophenyl)methyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 699814

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione (CID 1108706) is 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The InChIKey is JTGMNXZGFYQMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5O4/c1-17-10-9(11(20)16-13(17)21)18(12(14)15-10)6-7-2-4-8(5-3-7)19(22)23/h2-5H,6H2,1H3,(H,16,20,21).
What are the key properties of 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione has a molecular weight of 380.16 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 1108706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).