5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one

C13H21BrN4O2 — CID 114445372

IUPAC5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(N2CCC(C)C(N)C2)c(Br)c1=O
InChIInChI=1S/C13H21BrN4O2/c1-9-3-4-17(8-10(9)15)11-7-16-18(5-6-20-2)13(19)12(11)14/h7,9-10H,3-6,8,15H2,1-2H3
InChIKeyIOFUGFVLZXEMMG-UHFFFAOYSA-N
MW345.24 g/mol
LogP0.83
Rot. Bonds4

About 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one

5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 114445372) has the molecular formula C13H21BrN4O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID114445372
Molecular FormulaC13H21BrN4O2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Name5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(N2CCC(C)C(N)C2)c(Br)c1=O
InChIInChI=1S/C13H21BrN4O2/c1-9-3-4-17(8-10(9)15)11-7-16-18(5-6-20-2)13(19)12(11)14/h7,9-10H,3-6,8,15H2,1-2H3
InChIKeyIOFUGFVLZXEMMG-UHFFFAOYSA-N
XLogP0.83
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114445381
4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
CID 114444913
5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-butylpyridazin-3-one
CID 103577536
5-[2-(1-aminoethyl)morpholin-4-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114446970
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114446142
5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-propylpyridazin-3-one
CID 114446601
4-bromo-2-(2-methoxyethyl)-5-[2-(methylaminomethyl)morpholin-4-yl]pyridazin-3-one
CID 114446617
5-(3-amino-4-methylpiperidin-1-yl)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114445359
5-[2-(aminomethyl)piperidin-1-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114444385
4-bromo-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114504770
4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 133331956
5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114446590

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one (CID 114445372) is 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one is COCCn1ncc(N2CCC(C)C(N)C2)c(Br)c1=O.
What is the InChIKey of 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is IOFUGFVLZXEMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O2/c1-9-3-4-17(8-10(9)15)11-7-16-18(5-6-20-2)13(19)12(11)14/h7,9-10H,3-6,8,15H2,1-2H3.
What are the key properties of 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one?
5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 345.24 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 114445372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).