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

C13H12BrN5O4 — CID 78215169

IUPAC8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(Br)N2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12BrN5O4/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/h2-5,9-10H,6H2,1H3,(H,16,20,21)
InChIKeyHATWMFJAYJMOOW-UHFFFAOYSA-N
MW382.17 g/mol
LogP1.04
Rot. Bonds3

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

8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione (PubChem CID 78215169) has the molecular formula C13H12BrN5O4 and a molecular weight of 382.17 g/mol. Its IUPAC name is 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione
PubChem CID78215169
Molecular FormulaC13H12BrN5O4
Molecular Weight382.17 g/mol
Exact Mass381.01
IUPAC Name8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(Br)N2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12BrN5O4/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/h2-5,9-10H,6H2,1H3,(H,16,20,21)
InChIKeyHATWMFJAYJMOOW-UHFFFAOYSA-N
XLogP1.04
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.17
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212822
7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylphenyl)sulfanyl-4,5-dihydropurine-2,6-dione
CID 78379453
(4R,5S)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7784491
7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 74733544
8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78213001
8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78202269
7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione
CID 74690470
7-benzyl-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78295994
methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 78212920
8-(4-butylpiperazin-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328455
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 139268917

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione (CID 78215169) is 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(Br)N2Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione?
The InChIKey is HATWMFJAYJMOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O4/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/h2-5,9-10H,6H2,1H3,(H,16,20,21).
What are the key properties of 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione?
8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione has a molecular weight of 382.17 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78215169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).