5-benzyl-2-butyl-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione

C16H18N4O2 — CID 67837140

IUPAC5-benzyl-2-butyl-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione
SMILESCCCCc1nc2c(=O)[nH]n(Cc3ccccc3)c(=O)c2[nH]1
InChIInChI=1S/C16H18N4O2/c1-2-3-9-12-17-13-14(18-12)16(22)20(19-15(13)21)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,17,18)(H,19,21)
InChIKeyCTUXHYNTTBUZGL-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.80
Rot. Bonds5

About 5-benzyl-2-butyl-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione

5-benzyl-2-butyl-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione (PubChem CID 67837140) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 5-benzyl-2-butyl-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione.

Molecular Properties

Compound Name5-benzyl-2-butyl-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione
PubChem CID67837140
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name5-benzyl-2-butyl-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione
SMILESCCCCc1nc2c(=O)[nH]n(Cc3ccccc3)c(=O)c2[nH]1
InChIInChI=1S/C16H18N4O2/c1-2-3-9-12-17-13-14(18-12)16(22)20(19-15(13)21)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,17,18)(H,19,21)
InChIKeyCTUXHYNTTBUZGL-UHFFFAOYSA-N
XLogP1.80
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-butyl-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione?
The IUPAC name of 5-benzyl-2-butyl-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione (CID 67837140) is 5-benzyl-2-butyl-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione.
What is the SMILES notation for 5-benzyl-2-butyl-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione?
The canonical SMILES for 5-benzyl-2-butyl-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione is CCCCc1nc2c(=O)[nH]n(Cc3ccccc3)c(=O)c2[nH]1.
What is the InChIKey of 5-benzyl-2-butyl-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione?
The InChIKey is CTUXHYNTTBUZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-2-3-9-12-17-13-14(18-12)16(22)20(19-15(13)21)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,17,18)(H,19,21).
What are the key properties of 5-benzyl-2-butyl-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione?
5-benzyl-2-butyl-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione has a molecular weight of 298.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-butyl-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione is sourced from PubChem (CID 67837140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).