4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one

C13H20BrN3O2S — CID 133338214

IUPAC4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one
SMILESCCS(=O)C1CCCC(Nc2cnn(C)c(=O)c2Br)C1
InChIInChI=1S/C13H20BrN3O2S/c1-3-20(19)10-6-4-5-9(7-10)16-11-8-15-17(2)13(18)12(11)14/h8-10,16H,3-7H2,1-2H3
InChIKeyZHPHSHKICSAHCX-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.03
Rot. Bonds4

About 4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one

4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one (PubChem CID 133338214) has the molecular formula C13H20BrN3O2S and a molecular weight of 362.29 g/mol. Its IUPAC name is 4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one
PubChem CID133338214
Molecular FormulaC13H20BrN3O2S
Molecular Weight362.29 g/mol
Exact Mass361.05
IUPAC Name4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one
SMILESCCS(=O)C1CCCC(Nc2cnn(C)c(=O)c2Br)C1
InChIInChI=1S/C13H20BrN3O2S/c1-3-20(19)10-6-4-5-9(7-10)16-11-8-15-17(2)13(18)12(11)14/h8-10,16H,3-7H2,1-2H3
InChIKeyZHPHSHKICSAHCX-UHFFFAOYSA-N
XLogP2.03
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(4-hydroxycyclohexyl)amino]-2-methylpyridazin-3-one
CID 103844308
N-(3-ethylsulfinylcyclohexyl)-5-methylpyrimidin-2-amine
CID 133403997
4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one
CID 113243966
4-bromo-2-methyl-5-[(1-propylsulfonylpiperidin-4-yl)amino]pyridazin-3-one
CID 133303428
4-bromo-5-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-2-methylpyridazin-3-one
CID 75374198
4-bromo-5-(cyclooctylamino)-2-propylpyridazin-3-one
CID 114432224
4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060109
ethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate
CID 115623973
4-bromo-2-methyl-5-[(6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 115624182
4-bromo-5-[2-(cycloheptylamino)ethylamino]-2-methylpyridazin-3-one
CID 114446788
5-[(1-benzylpiperidin-3-yl)amino]-4-bromo-2-methylpyridazin-3-one
CID 133303350
4-bromo-2-methyl-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyridazin-3-one
CID 86942836

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one (CID 133338214) is 4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one is CCS(=O)C1CCCC(Nc2cnn(C)c(=O)c2Br)C1.
What is the InChIKey of 4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one?
The InChIKey is ZHPHSHKICSAHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S/c1-3-20(19)10-6-4-5-9(7-10)16-11-8-15-17(2)13(18)12(11)14/h8-10,16H,3-7H2,1-2H3.
What are the key properties of 4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one?
4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one has a molecular weight of 362.29 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 133338214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).