3-(2-methylpropyl)-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione

C14H20N4O2 — CID 106898021

IUPAC3-(2-methylpropyl)-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CCN(Cc2cccnn2)C1=O
InChIInChI=1S/C14H20N4O2/c1-10(2)8-12-14(20)18(7-5-13(19)16-12)9-11-4-3-6-15-17-11/h3-4,6,10,12H,5,7-9H2,1-2H3,(H,16,19)
InChIKeyLRJXPJINAYTQDG-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.74
Rot. Bonds4

About 3-(2-methylpropyl)-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione

3-(2-methylpropyl)-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione (PubChem CID 106898021) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione
PubChem CID106898021
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name3-(2-methylpropyl)-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CCN(Cc2cccnn2)C1=O
InChIInChI=1S/C14H20N4O2/c1-10(2)8-12-14(20)18(7-5-13(19)16-12)9-11-4-3-6-15-17-11/h3-4,6,10,12H,5,7-9H2,1-2H3,(H,16,19)
InChIKeyLRJXPJINAYTQDG-UHFFFAOYSA-N
XLogP0.74
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-(2-methylpropyl)-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione (CID 106898021) is 3-(2-methylpropyl)-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-(2-methylpropyl)-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-(2-methylpropyl)-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione is CC(C)CC1NC(=O)CCN(Cc2cccnn2)C1=O.
What is the InChIKey of 3-(2-methylpropyl)-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione?
The InChIKey is LRJXPJINAYTQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-10(2)8-12-14(20)18(7-5-13(19)16-12)9-11-4-3-6-15-17-11/h3-4,6,10,12H,5,7-9H2,1-2H3,(H,16,19).
What are the key properties of 3-(2-methylpropyl)-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione?
3-(2-methylpropyl)-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione has a molecular weight of 276.34 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 106898021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).