5-bromo-2-(cyclobutylmethyl)-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one

C14H22BrN3O2S — CID 106248231

IUPAC5-bromo-2-(cyclobutylmethyl)-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one
SMILESCSCC(C)(O)CNc1c(Br)cnn(CC2CCC2)c1=O
InChIInChI=1S/C14H22BrN3O2S/c1-14(20,9-21-2)8-16-12-11(15)6-17-18(13(12)19)7-10-4-3-5-10/h6,10,16,20H,3-5,7-9H2,1-2H3
InChIKeyAOTWFGNBZKVEGQ-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.33
Rot. Bonds7

About 5-bromo-2-(cyclobutylmethyl)-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one

5-bromo-2-(cyclobutylmethyl)-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one (PubChem CID 106248231) has the molecular formula C14H22BrN3O2S and a molecular weight of 376.32 g/mol. Its IUPAC name is 5-bromo-2-(cyclobutylmethyl)-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name5-bromo-2-(cyclobutylmethyl)-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one
PubChem CID106248231
Molecular FormulaC14H22BrN3O2S
Molecular Weight376.32 g/mol
Exact Mass375.06
IUPAC Name5-bromo-2-(cyclobutylmethyl)-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one
SMILESCSCC(C)(O)CNc1c(Br)cnn(CC2CCC2)c1=O
InChIInChI=1S/C14H22BrN3O2S/c1-14(20,9-21-2)8-16-12-11(15)6-17-18(13(12)19)7-10-4-3-5-10/h6,10,16,20H,3-5,7-9H2,1-2H3
InChIKeyAOTWFGNBZKVEGQ-UHFFFAOYSA-N
XLogP2.33
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(cyclobutylmethyl)-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one?
The IUPAC name of 5-bromo-2-(cyclobutylmethyl)-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one (CID 106248231) is 5-bromo-2-(cyclobutylmethyl)-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one.
What is the SMILES notation for 5-bromo-2-(cyclobutylmethyl)-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one?
The canonical SMILES for 5-bromo-2-(cyclobutylmethyl)-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one is CSCC(C)(O)CNc1c(Br)cnn(CC2CCC2)c1=O.
What is the InChIKey of 5-bromo-2-(cyclobutylmethyl)-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one?
The InChIKey is AOTWFGNBZKVEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2S/c1-14(20,9-21-2)8-16-12-11(15)6-17-18(13(12)19)7-10-4-3-5-10/h6,10,16,20H,3-5,7-9H2,1-2H3.
What are the key properties of 5-bromo-2-(cyclobutylmethyl)-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one?
5-bromo-2-(cyclobutylmethyl)-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one has a molecular weight of 376.32 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclobutylmethyl)-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one is sourced from PubChem (CID 106248231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).