4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one

C13H20BrN3O2 — CID 114437226

IUPAC4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one
SMILESCC1CCC(CO)(Nc2cnn(C)c(=O)c2Br)CC1
InChIInChI=1S/C13H20BrN3O2/c1-9-3-5-13(8-18,6-4-9)16-10-7-15-17(2)12(19)11(10)14/h7,9,16,18H,3-6,8H2,1-2H3
InChIKeyCFCCZGBVDHXVBU-UHFFFAOYSA-N
MW330.23 g/mol
LogP1.90
Rot. Bonds3

About 4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one

4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one (PubChem CID 114437226) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one
PubChem CID114437226
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one
SMILESCC1CCC(CO)(Nc2cnn(C)c(=O)c2Br)CC1
InChIInChI=1S/C13H20BrN3O2/c1-9-3-5-13(8-18,6-4-9)16-10-7-15-17(2)12(19)11(10)14/h7,9,16,18H,3-6,8H2,1-2H3
InChIKeyCFCCZGBVDHXVBU-UHFFFAOYSA-N
XLogP1.90
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
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-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one
CID 114170435
4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one
CID 114443191
4-chloro-5-[[1-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one
CID 115682887
6-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 62525326
4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
CID 114437211
4-bromo-2-methyl-5-[(3-methyloxolan-3-yl)amino]pyridazin-3-one
CID 114442459
4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one
CID 106300170
4-bromo-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylpyridazin-3-one
CID 115682958
4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one
CID 113243966
5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one
CID 136975432
4-bromo-5-[(4-hydroxycyclohexyl)amino]-2-methylpyridazin-3-one
CID 103844308
4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060109

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one (CID 114437226) is 4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one is CC1CCC(CO)(Nc2cnn(C)c(=O)c2Br)CC1.
What is the InChIKey of 4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one?
The InChIKey is CFCCZGBVDHXVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-9-3-5-13(8-18,6-4-9)16-10-7-15-17(2)12(19)11(10)14/h7,9,16,18H,3-6,8H2,1-2H3.
What are the key properties of 4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one?
4-bromo-5-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one has a molecular weight of 330.23 g/mol, XLogP of 1.90, 3 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)-4-methylcyclohexyl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 114437226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).