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

C12H20BrN3O3S — CID 106248235

IUPAC4-bromo-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(NCC(C)(O)CSC)c(Br)c1=O
InChIInChI=1S/C12H20BrN3O3S/c1-12(18,8-20-3)7-14-9-6-15-16(4-5-19-2)11(17)10(9)13/h6,14,18H,4-5,7-8H2,1-3H3
InChIKeyHNFYGZNYVPYQHS-UHFFFAOYSA-N
MW366.28 g/mol
LogP1.18
Rot. Bonds8

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

4-bromo-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 106248235) has the molecular formula C12H20BrN3O3S and a molecular weight of 366.28 g/mol. Its IUPAC name is 4-bromo-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID106248235
Molecular FormulaC12H20BrN3O3S
Molecular Weight366.28 g/mol
Exact Mass365.04
IUPAC Name4-bromo-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(NCC(C)(O)CSC)c(Br)c1=O
InChIInChI=1S/C12H20BrN3O3S/c1-12(18,8-20-3)7-14-9-6-15-16(4-5-19-2)11(17)10(9)13/h6,14,18H,4-5,7-8H2,1-3H3
InChIKeyHNFYGZNYVPYQHS-UHFFFAOYSA-N
XLogP1.18
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 106177918
3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide
CID 106278313
methyl 2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]acetate
CID 114432347
tert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate
CID 104933125
4-bromo-2-(2-methoxyethyl)-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyridazin-3-one
CID 102913926
4-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]butanamide
CID 114433893
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114437190
4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one
CID 114443473
4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one
CID 114442483
2-butyl-4-chloro-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one
CID 106248206
methyl 2-[5-bromo-4-[(2-hydroxy-2-methylpentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 106294658
2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methylpropyl)acetamide
CID 114441419

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one (CID 106248235) is 4-bromo-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one is COCCn1ncc(NCC(C)(O)CSC)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is HNFYGZNYVPYQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O3S/c1-12(18,8-20-3)7-14-9-6-15-16(4-5-19-2)11(17)10(9)13/h6,14,18H,4-5,7-8H2,1-3H3.
What are the key properties of 4-bromo-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
4-bromo-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 366.28 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 106248235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).