5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one

C11H17BrN4O2 — CID 103353859

IUPAC5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
SMILESNC1(CNc2cnn(CCO)c(=O)c2Br)CCC1
InChIInChI=1S/C11H17BrN4O2/c12-9-8(14-7-11(13)2-1-3-11)6-15-16(4-5-17)10(9)18/h6,14,17H,1-5,7,13H2
InChIKeyLYLAESYMVNPWAM-UHFFFAOYSA-N
MW317.19 g/mol
LogP0.29
Rot. Bonds5

About 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one

5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 103353859) has the molecular formula C11H17BrN4O2 and a molecular weight of 317.19 g/mol. Its IUPAC name is 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID103353859
Molecular FormulaC11H17BrN4O2
Molecular Weight317.19 g/mol
Exact Mass316.05
IUPAC Name5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
SMILESNC1(CNc2cnn(CCO)c(=O)c2Br)CCC1
InChIInChI=1S/C11H17BrN4O2/c12-9-8(14-7-11(13)2-1-3-11)6-15-16(4-5-17)10(9)18/h6,14,17H,1-5,7,13H2
InChIKeyLYLAESYMVNPWAM-UHFFFAOYSA-N
XLogP0.29
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-2,2-dimethylpropanamide
CID 106277890
4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
CID 114437211
5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432062
4-bromo-2-(2-hydroxyethyl)-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325980
4-bromo-2-(2-hydroxyethyl)-5-(piperidin-1-ylamino)pyridazin-3-one
CID 114441055
4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114442007
4-bromo-2-(2-hydroxyethyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435163
4-bromo-2-butyl-5-[(1-hydroxycyclopentyl)methylamino]pyridazin-3-one
CID 114439301
4-bromo-2-(2-hydroxyethyl)-5-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridazin-3-one
CID 114444058
4-bromo-2-ethyl-5-[(1-hydroxycyclopentyl)methylamino]pyridazin-3-one
CID 114439303
4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114443989
5-[(2-amino-2-phenylethyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114444703

Frequently Asked Questions

What is the IUPAC name of 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one (CID 103353859) is 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one is NC1(CNc2cnn(CCO)c(=O)c2Br)CCC1.
What is the InChIKey of 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is LYLAESYMVNPWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O2/c12-9-8(14-7-11(13)2-1-3-11)6-15-16(4-5-17)10(9)18/h6,14,17H,1-5,7,13H2.
What are the key properties of 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one?
5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 317.19 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-aminocyclobutyl)methylamino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 103353859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).