4-bromo-2-methyl-5-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]pyridazin-3-one

C13H20BrN3O2 — CID 95624930

IUPAC4-bromo-2-methyl-5-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]pyridazin-3-one
SMILESC[C@@H](CC[C@H]1CCCO1)Nc1cnn(C)c(=O)c1Br
InChIInChI=1S/C13H20BrN3O2/c1-9(5-6-10-4-3-7-19-10)16-11-8-15-17(2)13(18)12(11)14/h8-10,16H,3-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyHJOVRHKXKAVWEU-VHSXEESVSA-N
MW330.23 g/mol
LogP2.30
Rot. Bonds5

About 4-bromo-2-methyl-5-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]pyridazin-3-one

4-bromo-2-methyl-5-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]pyridazin-3-one (PubChem CID 95624930) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]pyridazin-3-one
PubChem CID95624930
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name4-bromo-2-methyl-5-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]pyridazin-3-one
SMILESC[C@@H](CC[C@H]1CCCO1)Nc1cnn(C)c(=O)c1Br
InChIInChI=1S/C13H20BrN3O2/c1-9(5-6-10-4-3-7-19-10)16-11-8-15-17(2)13(18)12(11)14/h8-10,16H,3-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyHJOVRHKXKAVWEU-VHSXEESVSA-N
XLogP2.30
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]pyridazin-3-one (CID 95624930) is 4-bromo-2-methyl-5-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]pyridazin-3-one is C[C@@H](CC[C@H]1CCCO1)Nc1cnn(C)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-methyl-5-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]pyridazin-3-one?
The InChIKey is HJOVRHKXKAVWEU-VHSXEESVSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-9(5-6-10-4-3-7-19-10)16-11-8-15-17(2)13(18)12(11)14/h8-10,16H,3-7H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of 4-bromo-2-methyl-5-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]pyridazin-3-one?
4-bromo-2-methyl-5-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]pyridazin-3-one has a molecular weight of 330.23 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-[[(2S)-4-[(2S)-oxolan-2-yl]butan-2-yl]amino]pyridazin-3-one is sourced from PubChem (CID 95624930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).