2-bromo-5,6-dimethyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazine-4,7-dione

C12H15BrN4O2 — CID 154144989

IUPAC2-bromo-5,6-dimethyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazine-4,7-dione
SMILESCC(C)=CCn1c(Br)nc2c(=O)n(C)n(C)c(=O)c21
InChIInChI=1S/C12H15BrN4O2/c1-7(2)5-6-17-9-8(14-12(17)13)10(18)15(3)16(4)11(9)19/h5H,6H2,1-4H3
InChIKeyPTXILXQMTMEBEF-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.16
Rot. Bonds2

About 2-bromo-5,6-dimethyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazine-4,7-dione

2-bromo-5,6-dimethyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazine-4,7-dione (PubChem CID 154144989) has the molecular formula C12H15BrN4O2 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-bromo-5,6-dimethyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazine-4,7-dione.

Molecular Properties

Compound Name2-bromo-5,6-dimethyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazine-4,7-dione
PubChem CID154144989
Molecular FormulaC12H15BrN4O2
Molecular Weight327.18 g/mol
Exact Mass326.04
IUPAC Name2-bromo-5,6-dimethyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazine-4,7-dione
SMILESCC(C)=CCn1c(Br)nc2c(=O)n(C)n(C)c(=O)c21
InChIInChI=1S/C12H15BrN4O2/c1-7(2)5-6-17-9-8(14-12(17)13)10(18)15(3)16(4)11(9)19/h5H,6H2,1-4H3
InChIKeyPTXILXQMTMEBEF-UHFFFAOYSA-N
XLogP1.16
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,6-dimethyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazine-4,7-dione?
The IUPAC name of 2-bromo-5,6-dimethyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazine-4,7-dione (CID 154144989) is 2-bromo-5,6-dimethyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazine-4,7-dione.
What is the SMILES notation for 2-bromo-5,6-dimethyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazine-4,7-dione?
The canonical SMILES for 2-bromo-5,6-dimethyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazine-4,7-dione is CC(C)=CCn1c(Br)nc2c(=O)n(C)n(C)c(=O)c21.
What is the InChIKey of 2-bromo-5,6-dimethyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazine-4,7-dione?
The InChIKey is PTXILXQMTMEBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2/c1-7(2)5-6-17-9-8(14-12(17)13)10(18)15(3)16(4)11(9)19/h5H,6H2,1-4H3.
What are the key properties of 2-bromo-5,6-dimethyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazine-4,7-dione?
2-bromo-5,6-dimethyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazine-4,7-dione has a molecular weight of 327.18 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,6-dimethyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazine-4,7-dione is sourced from PubChem (CID 154144989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).