4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one

C13H20BrN3O2 — CID 115682958

IUPAC4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCC2(CO)CCCCC2)c(Br)c1=O
InChIInChI=1S/C13H20BrN3O2/c1-17-12(19)11(14)10(7-16-17)15-8-13(9-18)5-3-2-4-6-13/h7,15,18H,2-6,8-9H2,1H3
InChIKeyAVDBOFGYPDJOIL-UHFFFAOYSA-N
MW330.23 g/mol
LogP1.90
Rot. Bonds4

About 4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one

4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one (PubChem CID 115682958) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one
PubChem CID115682958
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCC2(CO)CCCCC2)c(Br)c1=O
InChIInChI=1S/C13H20BrN3O2/c1-17-12(19)11(14)10(7-16-17)15-8-13(9-18)5-3-2-4-6-13/h7,15,18H,2-6,8-9H2,1H3
InChIKeyAVDBOFGYPDJOIL-UHFFFAOYSA-N
XLogP1.90
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(1-ethylcyclobutyl)methylamino]-2-methylpyridazin-3-one
CID 103741790
4-bromo-2-methyl-5-[(1-methylcyclobutyl)methylamino]pyridazin-3-one
CID 103736991
4-bromo-2-methyl-5-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]pyridazin-3-one
CID 133344242
4-bromo-2-methyl-5-[(1-methylsulfanylcyclopropyl)methylamino]pyridazin-3-one
CID 107268999
4-chloro-2-ethyl-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]pyridazin-3-one
CID 114441321
5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one
CID 115624040
4-chloro-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-propan-2-ylpyridazin-3-one
CID 114440727
4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one
CID 114170435
4-bromo-5-[(3-methoxyoxolan-3-yl)methylamino]-2-methylpyridazin-3-one
CID 104705523
4-bromo-2-methyl-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 115624125
4-bromo-2-methyl-5-(2-pyrrolidin-1-ylpropylamino)pyridazin-3-one
CID 113235058
4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one
CID 114437226

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one (CID 115682958) is 4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one is Cn1ncc(NCC2(CO)CCCCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one?
The InChIKey is AVDBOFGYPDJOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-17-12(19)11(14)10(7-16-17)15-8-13(9-18)5-3-2-4-6-13/h7,15,18H,2-6,8-9H2,1H3.
What are the key properties of 4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one?
4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one has a molecular weight of 330.23 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 115682958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).