8-bromo-7-(2-bromopropyl)-3-methyl-4,5-dihydropurine-2,6-dione

C9H12Br2N4O2 — CID 73279160

IUPAC8-bromo-7-(2-bromopropyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCC(Br)CN1C(Br)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C9H12Br2N4O2/c1-4(10)3-15-5-6(12-8(15)11)14(2)9(17)13-7(5)16/h4-6H,3H2,1-2H3,(H,13,16,17)
InChIKeyJNTTYNSGAXOUKS-UHFFFAOYSA-N
MW368.03 g/mol
LogP0.71
Rot. Bonds2

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

8-bromo-7-(2-bromopropyl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 73279160) has the molecular formula C9H12Br2N4O2 and a molecular weight of 368.03 g/mol. Its IUPAC name is 8-bromo-7-(2-bromopropyl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-(2-bromopropyl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID73279160
Molecular FormulaC9H12Br2N4O2
Molecular Weight368.03 g/mol
Exact Mass365.93
IUPAC Name8-bromo-7-(2-bromopropyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCC(Br)CN1C(Br)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C9H12Br2N4O2/c1-4(10)3-15-5-6(12-8(15)11)14(2)9(17)13-7(5)16/h4-6H,3H2,1-2H3,(H,13,16,17)
InChIKeyJNTTYNSGAXOUKS-UHFFFAOYSA-N
XLogP0.71
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.03
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-bromo-7-(2-bromopropyl)-3-methyl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
8-Bromo-1,3-dimethyl-7-(2-oxopropyl)-1,3,4,5,7-pentahydropurine-2,6-dione
CID 3591427
1H-Purine-2,6-dione, 3,4,5,9-tetrahydro-1,3-dimethyl-
CID 3052767
3-ethyl-5,7-dihydro-4H-purine-2,6-dione
CID 15346966
3-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 15765823
1-Methyl-3,4,5,7-tetrahydropurine-2,6-dione
CID 23558449
3,9-Dimethyl-4,5-dihydropurine-2,6-dione
CID 45051986
3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 45272369
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-methylacetamide
CID 59121523
5-bromo-1-methyl-4,7-dihydro-3H-purine-2,6-dione
CID 67850077
5-bromo-1-propyl-4,7-dihydro-3H-purine-2,6-dione
CID 67850107
5-bromo-8-methyl-1-propyl-4,7-dihydro-3H-purine-2,6-dione
CID 67850335

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(2-bromopropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-bromo-7-(2-bromopropyl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 73279160) is 8-bromo-7-(2-bromopropyl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-(2-bromopropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-bromo-7-(2-bromopropyl)-3-methyl-4,5-dihydropurine-2,6-dione is CC(Br)CN1C(Br)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-bromo-7-(2-bromopropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is JNTTYNSGAXOUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2N4O2/c1-4(10)3-15-5-6(12-8(15)11)14(2)9(17)13-7(5)16/h4-6H,3H2,1-2H3,(H,13,16,17).
What are the key properties of 8-bromo-7-(2-bromopropyl)-3-methyl-4,5-dihydropurine-2,6-dione?
8-bromo-7-(2-bromopropyl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 368.03 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-(2-bromopropyl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73279160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).