4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one

C13H21BrN4O2 — CID 114444913

IUPAC4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
SMILESCNCC1CCN(c2cnn(CCOC)c(=O)c2Br)C1
InChIInChI=1S/C13H21BrN4O2/c1-15-7-10-3-4-17(9-10)11-8-16-18(5-6-20-2)13(19)12(11)14/h8,10,15H,3-7,9H2,1-2H3
InChIKeyURNIXSPDWWYCQH-UHFFFAOYSA-N
MW345.24 g/mol
LogP0.70
Rot. Bonds6

About 4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one

4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one (PubChem CID 114444913) has the molecular formula C13H21BrN4O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
PubChem CID114444913
Molecular FormulaC13H21BrN4O2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Name4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
SMILESCNCC1CCN(c2cnn(CCOC)c(=O)c2Br)C1
InChIInChI=1S/C13H21BrN4O2/c1-15-7-10-3-4-17(9-10)11-8-16-18(5-6-20-2)13(19)12(11)14/h8,10,15H,3-7,9H2,1-2H3
InChIKeyURNIXSPDWWYCQH-UHFFFAOYSA-N
XLogP0.70
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
CID 114444903
4-bromo-2-(2-methoxyethyl)-5-[2-(methylaminomethyl)morpholin-4-yl]pyridazin-3-one
CID 114446617
5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114445372
4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 133331956
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-[2-(1-aminoethyl)morpholin-4-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114446970
4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one
CID 114443580
4-bromo-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114504770
4-chloro-2-(2-methoxyethyl)-5-[2-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
CID 114446982
5-[2-(aminomethyl)piperidin-1-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114444385
5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-propylpyridazin-3-one
CID 114446601
4-bromo-5-(2-cyclopropylpropylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114442181

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one (CID 114444913) is 4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one is CNCC1CCN(c2cnn(CCOC)c(=O)c2Br)C1.
What is the InChIKey of 4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one?
The InChIKey is URNIXSPDWWYCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O2/c1-15-7-10-3-4-17(9-10)11-8-16-18(5-6-20-2)13(19)12(11)14/h8,10,15H,3-7,9H2,1-2H3.
What are the key properties of 4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one?
4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one has a molecular weight of 345.24 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 114444913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).