4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one

C13H21BrN4O2 — CID 114446623

IUPAC4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one
SMILESCNCC1CN(c2cnn(C(C)C)c(=O)c2Br)CCO1
InChIInChI=1S/C13H21BrN4O2/c1-9(2)18-13(19)12(14)11(7-16-18)17-4-5-20-10(8-17)6-15-3/h7,9-10,15H,4-6,8H2,1-3H3
InChIKeyPDIOYXWZXYBDFH-UHFFFAOYSA-N
MW345.24 g/mol
LogP1.01
Rot. Bonds4

About 4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one

4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one (PubChem CID 114446623) has the molecular formula C13H21BrN4O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one
PubChem CID114446623
Molecular FormulaC13H21BrN4O2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Name4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one
SMILESCNCC1CN(c2cnn(C(C)C)c(=O)c2Br)CCO1
InChIInChI=1S/C13H21BrN4O2/c1-9(2)18-13(19)12(14)11(7-16-18)17-4-5-20-10(8-17)6-15-3/h7,9-10,15H,4-6,8H2,1-3H3
InChIKeyPDIOYXWZXYBDFH-UHFFFAOYSA-N
XLogP1.01
TPSA59.39 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 ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-(2-methoxyethyl)-5-[2-(methylaminomethyl)morpholin-4-yl]pyridazin-3-one
CID 114446617
4-chloro-5-[2-(methylaminomethyl)morpholin-4-yl]-2-(2-methylpropyl)pyridazin-3-one
CID 114446614
4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one
CID 104977432
1-[4-(2-bromo-4-methylphenyl)morpholin-2-yl]-N-methylmethanamine
CID 82308310
5-[2-(1-aminoethyl)morpholin-4-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114446970
1-[4-(3-bromo-5-nitro-4-pyridinyl)morpholin-2-yl]-N-methylmethanamine
CID 103519667
1-[4-(3-bromo-5-chloro-2-pyridinyl)morpholin-2-yl]-N-methylmethanamine
CID 114836366
2-methyl-4-[2-(methylaminomethyl)morpholin-4-yl]-1H-pyrimidin-6-one
CID 136978852
2-methyl-1-[(2S)-2-(methylaminomethyl)morpholin-4-yl]propan-1-one
CID 139553521
4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
CID 114444913
4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114433366
1-[4-(4,5-dihydro-1H-imidazol-2-yl)morpholin-2-yl]-N-methylmethanamine
CID 114400603

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one (CID 114446623) is 4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one is CNCC1CN(c2cnn(C(C)C)c(=O)c2Br)CCO1.
What is the InChIKey of 4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one?
The InChIKey is PDIOYXWZXYBDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O2/c1-9(2)18-13(19)12(14)11(7-16-18)17-4-5-20-10(8-17)6-15-3/h7,9-10,15H,4-6,8H2,1-3H3.
What are the key properties of 4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one has a molecular weight of 345.24 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114446623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).