5-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one

C12H19BrN4O2 — CID 114447138

IUPAC5-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one
SMILESCOC1CCN(c2cnn(C)c(=O)c2Br)C(CN)C1
InChIInChI=1S/C12H19BrN4O2/c1-16-12(18)11(13)10(7-15-16)17-4-3-9(19-2)5-8(17)6-14/h7-9H,3-6,14H2,1-2H3
InChIKeyYPSHQNNUPRENKD-UHFFFAOYSA-N
MW331.21 g/mol
LogP0.49
Rot. Bonds3

About 5-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one

5-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one (PubChem CID 114447138) has the molecular formula C12H19BrN4O2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 5-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one
PubChem CID114447138
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC Name5-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one
SMILESCOC1CCN(c2cnn(C)c(=O)c2Br)C(CN)C1
InChIInChI=1S/C12H19BrN4O2/c1-16-12(18)11(13)10(7-15-16)17-4-3-9(19-2)5-8(17)6-14/h7-9H,3-6,14H2,1-2H3
InChIKeyYPSHQNNUPRENKD-UHFFFAOYSA-N
XLogP0.49
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one?
The IUPAC name of 5-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one (CID 114447138) is 5-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one?
The canonical SMILES for 5-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one is COC1CCN(c2cnn(C)c(=O)c2Br)C(CN)C1.
What is the InChIKey of 5-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one?
The InChIKey is YPSHQNNUPRENKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2/c1-16-12(18)11(13)10(7-15-16)17-4-3-9(19-2)5-8(17)6-14/h7-9H,3-6,14H2,1-2H3.
What are the key properties of 5-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one?
5-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one has a molecular weight of 331.21 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one is sourced from PubChem (CID 114447138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).