5-[(2-amino-4-ethoxycyclobutyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one

C12H19BrN4O3 — CID 114446097

IUPAC5-[(2-amino-4-ethoxycyclobutyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
SMILESCCOC1CC(N)C1Nc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C12H19BrN4O3/c1-2-20-9-5-7(14)11(9)16-8-6-15-17(3-4-18)12(19)10(8)13/h6-7,9,11,16,18H,2-5,14H2,1H3
InChIKeyRXWRRGBMASLQOQ-UHFFFAOYSA-N
MW347.21 g/mol
LogP-0.09
Rot. Bonds6

About 5-[(2-amino-4-ethoxycyclobutyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one

5-[(2-amino-4-ethoxycyclobutyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 114446097) has the molecular formula C12H19BrN4O3 and a molecular weight of 347.21 g/mol. Its IUPAC name is 5-[(2-amino-4-ethoxycyclobutyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[(2-amino-4-ethoxycyclobutyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID114446097
Molecular FormulaC12H19BrN4O3
Molecular Weight347.21 g/mol
Exact Mass346.06
IUPAC Name5-[(2-amino-4-ethoxycyclobutyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
SMILESCCOC1CC(N)C1Nc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C12H19BrN4O3/c1-2-20-9-5-7(14)11(9)16-8-6-15-17(3-4-18)12(19)10(8)13/h6-7,9,11,16,18H,2-5,14H2,1H3
InChIKeyRXWRRGBMASLQOQ-UHFFFAOYSA-N
XLogP-0.09
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434748
4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114438997
4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114441398
4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114440166
4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432298
4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866032
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-methylcyclohexyl)ethylamino]pyridazin-3-one
CID 114438524
4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-propylpyridazin-3-one
CID 106361979
3-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-2,2-dimethylpropanamide
CID 106277890
5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114445381
5-[(3-aminocyclobutyl)amino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114443949
4-bromo-2-(2-hydroxyethyl)-5-(piperidin-1-ylamino)pyridazin-3-one
CID 114441055

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-4-ethoxycyclobutyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 5-[(2-amino-4-ethoxycyclobutyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one (CID 114446097) is 5-[(2-amino-4-ethoxycyclobutyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 5-[(2-amino-4-ethoxycyclobutyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 5-[(2-amino-4-ethoxycyclobutyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one is CCOC1CC(N)C1Nc1cnn(CCO)c(=O)c1Br.
What is the InChIKey of 5-[(2-amino-4-ethoxycyclobutyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is RXWRRGBMASLQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O3/c1-2-20-9-5-7(14)11(9)16-8-6-15-17(3-4-18)12(19)10(8)13/h6-7,9,11,16,18H,2-5,14H2,1H3.
What are the key properties of 5-[(2-amino-4-ethoxycyclobutyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one?
5-[(2-amino-4-ethoxycyclobutyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 347.21 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-4-ethoxycyclobutyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 114446097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).